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(13E)-13-(8-oxo-14-thiapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,9(18),10,12(19),15-octaen-13-ylidene)-14-thiapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,9(18),10,12(19),15-octaen-8-one

Formula:C36H16O2S2 Mutagenic:low Tumorigenic:high Reproductive Effective:high (13E)-13-(8-oxo-14-thiapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,9(18),10,12(19),15-octaen-13-ylidene)-14-thiapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,9(18),10,12(19),15-octaen-8-one is not a drug-like molecule.
MolName(13E)-13-(8-oxo-14-thiapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,9(18),10,12(19),15-octaen-13-ylidene)-14-thiapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,9(18),10,12(19),15-octaen-8-one
MolecularFormulaC36H16O2S2
SmilesO=C(c(cccc1)c1-c(cc1)c2c3c1S1)c2ccc3/C1=C(/c(cc1)c23)\Sc3ccc(-c3c4cccc3)c2c1C4=O
InChIInChI=1S/C36H16O2S2/c37-33-21-7-3-1-5-17(21)19-13-15-27-31-25(11-9-23(33)29(19)31)35(39-27)36-26-12-10-24-30-20(14-16-28(40-36)32(26)30)18-6-2-4-8-22(18)34(24)38/h1-16H
InChIKBRVAEIPKOWDLNF-UHFFFAOYSA-N
TotalMolweight544.653
Molweight544.653
MonoisotopicMass544.05917
CLogP8.7106
CLogS-11.912
H Acceptors2
TotalSurfaceArea361.14
Relative PSA0.16908
PolarSurfaceArea84.74
Druglikeness0.8338
Mutageniclow
Tumorigenichigh
Reproductive Effectivehigh
Irritantlow
Nasty Functions
Shape Index0.45
Fragments1
Non HAtoms40
NonCHAtoms4
Electronegative Atoms4
Rings Closures10
Small Rings10
Aromatic Rings6
Aromatic Atoms32
Sp3Atoms2
Symmetricatoms20
StereoCon

Request More Details | (13E)-13-(8-oxo-14-thiapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,9(18),10,12(19),15-octaen-13-ylidene)-14-thiapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,9(18),10,12(19),15-octaen-8-one


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