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PUBCHEM-ZINC02864302

 MMsINC code: MMs02945948
Type: Neutral
Formula: C15H15ClN2O4S2
SMILES:   Clc1ccccc1CSCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H15ClN2O4S2/c16-15-4-2-1-3-12(15)11-23-10-9-17-24(21,22)14-7-5-13(6-8-14)18(19)20/h1-8,17H,9-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.88 g/mol  logS: -5.50716  SlogP: 3.7263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606388  Sterimol/B1: 2.69234  Sterimol/B2: 3.62794  Sterimol/B3: 4.40815
  Sterimol/B4: 7.06455  Sterimol/L: 17.5572 
 
 Surface and Volume Properties
  Accessible surface: 613.486  Positive charged surface: 262.925  Negative charged surface: 350.561  Volume: 317.75
  Hydrophobic surface: 419.616  Hydrophilic surface: 193.87
 
 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.