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ASINEX-ZINC00060345

 MMsINC code: MMs00066858
Type: Ionized
Formula: C15H13ClNO4S-
SMILES:   Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)[O-])ccc1
InChI:   InChI=1/C15H14ClNO4S/c1-11-5-7-14(8-6-11)22(20,21)17(10-15(18)19)13-4-2-3-12(16)9-13/h2-9H,10H2,1H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.791 g/mol  logS: -4.5868  SlogP: 1.59362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154141  Sterimol/B1: 3.1032  Sterimol/B2: 3.49045  Sterimol/B3: 4.7293
  Sterimol/B4: 7.47124  Sterimol/L: 14.2561 
 
 Surface and Volume Properties
  Accessible surface: 523.174  Positive charged surface: 226.063  Negative charged surface: 297.111  Volume: 288.5
  Hydrophobic surface: 394.437  Hydrophilic surface: 128.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00066857
ASINEX-ZINC00060345