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PUBCHEM-ZINC02866406

 MMsINC code: MMs02946471
Type: Neutral
Formula: C14H13ClN2O4S2
SMILES:   Clc1ccc(SCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C14H13ClN2O4S2/c15-11-1-5-13(6-2-11)22-10-9-16-23(20,21)14-7-3-12(4-8-14)17(18)19/h1-8,16H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.853 g/mol  logS: -5.56312  SlogP: 3.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586793  Sterimol/B1: 2.5726  Sterimol/B2: 4.99276  Sterimol/B3: 5.02313
  Sterimol/B4: 5.38929  Sterimol/L: 18.6863 
 
 Surface and Volume Properties
  Accessible surface: 581.871  Positive charged surface: 219.843  Negative charged surface: 362.028  Volume: 300.625
  Hydrophobic surface: 382.88  Hydrophilic surface: 198.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.