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IBS-ZINC02080385

 MMsINC code: MMs01781675
Type: Neutral
Formula: C29H21ClN2O5S
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C/1\S\C(=N\c2ccccc2)\N(Cc2ccc
(OC)cc2)C\1=O
InChI:   InChI=1/C29H21ClN2O5S/c1-36-21-10-7-18(8-11-21)17-32-27(33)26(38-29(32)31-20-5-3-2-4-6-20)16-22-12-14-25(37-22)19-9-13-24(30)23(15-19)28(34)35/h2-16H,17H2,1H3,(H,34,35)/b26-16-,31-29+

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Potential Energy
Epot(MMFF94)=151.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.015 g/mol  logS: -9.57202  SlogP: 7.3774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14899  Sterimol/B1: 2.08025  Sterimol/B2: 2.92657  Sterimol/B3: 8.14701
  Sterimol/B4: 8.5111  Sterimol/L: 18.8224 
 
 Surface and Volume Properties
  Accessible surface: 808.646  Positive charged surface: 431.842  Negative charged surface: 376.804  Volume: 478.875
  Hydrophobic surface: 643.427  Hydrophilic surface: 165.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01781676
IBS-ZINC02080385