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CHEMDIV-ZINC06751637

MMsINC code: MMs01014684

Type: Ionized
Formula: C16H11ClNO2S-
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)[O-])cc(cc3)C)cc1
InChI:   InChI=1/C16H12ClNO2S/c1-9-2-7-12-13(8-9)18-14(16(19)20)15(12)21-11-5-3-10(17)4-6-11/h2-8,18H,1H3,(H,19,20)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.3297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.788 g/mol  logS: -6.11102  SlogP: 3.64442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934154  Sterimol/B1: 3.47274  Sterimol/B2: 3.73359  Sterimol/B3: 4.88579
  Sterimol/B4: 7.34058  Sterimol/L: 14.3804 
 
 Surface and Volume Properties
  Accessible surface: 511.87  Positive charged surface: 213.544  Negative charged surface: 294.425  Volume: 279.5
  Hydrophobic surface: 413.86  Hydrophilic surface: 98.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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MMs01014683
CHEMDIV-ZINC06751637