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ENAMINE-ZINC03201176

 MMsINC code: MMs01304384
Type: Ionized
Formula: C11H7ClNO4S2-
SMILES:   Clc1sc(S(=O)(=O)Nc2ccc(cc2)C(=O)[O-])cc1
InChI:   InChI=1/C11H8ClNO4S2/c12-9-5-6-10(18-9)19(16,17)13-8-3-1-7(2-4-8)11(14)15/h1-6,13H,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.765 g/mol  logS: -4.28713  SlogP: 1.5658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232709  Sterimol/B1: 2.78333  Sterimol/B2: 4.6361  Sterimol/B3: 4.92005
  Sterimol/B4: 5.15768  Sterimol/L: 12.4051 
 
 Surface and Volume Properties
  Accessible surface: 477.383  Positive charged surface: 152.755  Negative charged surface: 324.628  Volume: 243.25
  Hydrophobic surface: 301.398  Hydrophilic surface: 175.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01304383
ENAMINE-ZINC03201176