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PUBCHEM-ZINC02994747

 MMsINC code: MMs02976984
Type: Neutral
Formula: C14H13ClN2O4S2
SMILES:   Clc1ccc(SCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChI:   InChI=1/C14H13ClN2O4S2/c15-11-5-7-12(8-6-11)22-10-9-16-23(20,21)14-4-2-1-3-13(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)=57.3773 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: 0.0818812  Sterimol/B1: 2.87925  Sterimol/B2: 3.12226  Sterimol/B3: 5.67679
  Sterimol/B4: 5.74913  Sterimol/L: 17.2602 
 
 Surface and Volume Properties
  Accessible surface: 571.763  Positive charged surface: 224.985  Negative charged surface: 346.778  Volume: 299.75
  Hydrophobic surface: 407.941  Hydrophilic surface: 163.822
 
 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.