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NCID-ZINC04086407

 MMsINC code: MMs02382500
Type: Neutral
Formula: C4HClN2O4S
SMILES:   Clc1sc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C4HClN2O4S/c5-4-2(6(8)9)1-3(12-4)7(10)11/h1H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.581 g/mol  logS: -3.9759  SlogP: 2.2179  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.73181e-07  Sterimol/B1: 2.18393  Sterimol/B2: 2.18607  Sterimol/B3: 3.27466
  Sterimol/B4: 4.92534  Sterimol/L: 10.4972 
 
 Surface and Volume Properties
  Accessible surface: 321.863  Positive charged surface: 49.4191  Negative charged surface: 272.444  Volume: 135.125
  Hydrophobic surface: 161.744  Hydrophilic surface: 160.119
 
 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.