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3-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate

Formula:C29H25N2O8S2 Mutagenic:high Tumorigenic:high Reproductive Effective:high 3-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate is not a drug-like molecule.
MolName3-[(2Z)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonate
MolecularFormulaC29H25N2O8S2
Smiles[O-]S(CCCN1c(c2ccccc2cc2)c2O/C1=C\c1[n+](CCCS([O-])(=O)=O)c(c2ccccc2cc2)c2o1)(=O)=O
InChIInChI=1S/C29H26N2O8S2/c32-40(33,34)17-5-15-30-26(38-24-13-11-20-7-1-3-9-22(20)28(24)30)19-27-31(16-6-18-41(35,36)37)29-23-10-4-2-8-21(23)12-14-25(29)39-27/h1-4,7-14,19H,5-6,15-18H2,(H-,32,33,34,35,36,37)/p-1
InChIKPSSPKQYTDZEFNL-UHFFFAOYSA-M
TotalMolweight593.656
Molweight593.656
MonoisotopicMass593.105233
CLogP-3.372
CLogS-7.333
H Acceptors10
TotalSurfaceArea410.1
Relative PSA0.2832
PolarSurfaceArea160.65
Druglikeness-12.47
Mutagenichigh
Tumorigenichigh
Reproductive Effectivehigh
Irritantnone
Nasty Functionspolar activated DB; tert. immonium
Shape Index0.36585
Fragments1
Non HAtoms41
NonCHAtoms12
Electronegative Atoms12
Rotatable Bond9
Rings Closures6
Small Rings6
Aromatic Rings5
Aromatic Atoms23
Sp3Atoms12
Symmetricatoms2
Aromatic Nitrogens1
AcidicOxygens2
StereoCon

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