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PUBCHEM-ZINC02523114

 MMsINC code: MMs02893413
Type: Neutral
Formula: C4HCl2NO2S
SMILES:   Clc1sc(Cl)cc1[N+](=O)[O-]
InChI:   InChI=1/C4HCl2NO2S/c5-3-1-2(7(8)9)4(6)10-3/h1H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.029 g/mol  logS: -3.91996  SlogP: 2.9631  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.39756e-07  Sterimol/B1: 2.18408  Sterimol/B2: 2.18592  Sterimol/B3: 3.15167
  Sterimol/B4: 5.05628  Sterimol/L: 10.1363 
 
 Surface and Volume Properties
  Accessible surface: 312.943  Positive charged surface: 44.9457  Negative charged surface: 267.998  Volume: 129.5
  Hydrophobic surface: 237.288  Hydrophilic surface: 75.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.