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PUBCHEM-ZINC02013026

 MMsINC code: MMs02850308
Type: Ionized
Formula: C14H13ClNO5S2-
SMILES:   Clc1ccc(S(=O)(=O)NCCc2sc(OCC(=O)[O-])cc2)cc1
InChI:   InChI=1/C14H14ClNO5S2/c15-10-1-4-12(5-2-10)23(19,20)16-8-7-11-3-6-14(22-11)21-9-13(17)18/h1-6,16H,7-9H2,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.845 g/mol  logS: -4.21112  SlogP: 1.05117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954998  Sterimol/B1: 2.47993  Sterimol/B2: 4.55589  Sterimol/B3: 5.515
  Sterimol/B4: 5.8825  Sterimol/L: 14.9504 
 
 Surface and Volume Properties
  Accessible surface: 592.189  Positive charged surface: 255.406  Negative charged surface: 336.783  Volume: 301
  Hydrophobic surface: 398.922  Hydrophilic surface: 193.267
 
 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:


MMs02850307
PUBCHEM-ZINC02013026