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NCID-ZINC01692855

 MMsINC code: MMs02324456
Type: Neutral
Formula: C7H4ClNO3S
SMILES:   ClC(=S)Oc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H4ClNO3S/c8-7(13)12-6-3-1-5(2-4-6)9(10)11/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.632 g/mol  logS: -4.59579  SlogP: 2.4973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468934  Sterimol/B1: 2.32529  Sterimol/B2: 2.47006  Sterimol/B3: 4.2342
  Sterimol/B4: 5.00167  Sterimol/L: 12.601 
 
 Surface and Volume Properties
  Accessible surface: 370.518  Positive charged surface: 96.5876  Negative charged surface: 273.93  Volume: 165
  Hydrophobic surface: 141.08  Hydrophilic surface: 229.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.