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APOLLO-ZINC01513509

 MMsINC code: MMs00049357
Type: Neutral
Formula: C4H2ClNO2S
SMILES:   Clc1sccc1[N+](=O)[O-]
InChI:   InChI=1/C4H2ClNO2S/c5-4-3(6(7)8)1-2-9-4/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.584 g/mol  logS: -2.87441  SlogP: 2.3097  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.10201e-07  Sterimol/B1: 2.18386  Sterimol/B2: 2.18614  Sterimol/B3: 3.00409
  Sterimol/B4: 5.20096  Sterimol/L: 8.94111 
 
 Surface and Volume Properties
  Accessible surface: 287.977  Positive charged surface: 61.9465  Negative charged surface: 226.031  Volume: 116.125
  Hydrophobic surface: 213.416  Hydrophilic surface: 74.561
 
 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.