MolName : 3-[5-[(Z)-[5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoic acid |
MolecularFormula : C23H19N5O6S |
Smiles : N=C(/C1=C/c2ccc(-c3cc(C(O)=O)ccc3)o2)N2N=C(CC(N3CCOCC3)=O)SC2=NC1=O |
InChI : InChI=1S/C23H19N5O6S/c24-20-16(11-15-4-5-17(34-15)13-2-1-3-14(10-13)22(31)32)21(30)25-23-28(20)26-18(35-23)12-19(29)27-6-8-33-9-7-27/h1-5,10-11,24H,6-9,12H2,(H,31,32) |
InChIK : PQLVJDZPOKPQJK-UHFFFAOYSA-N |
TotalMolweight : 493.499 |
Molweight : 493.499 |
MonoisotopicMass : 493.105605 |
CLogP : 0.9339 |
CLogS : -2.751 |
H Acceptors : 11 |
H Donors : 2 |
TotalSurfaceArea : 349.66 |
Relative PSA : 0.39907 |
PolarSurfaceArea : 174.16 |
Druglikeness : 7.2209 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.57143 |
Fragments : 1 |
Non HAtoms : 35 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amides : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |