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NCID-ZINC05328494

 MMsINC code: MMs02451575
Type: Neutral
Formula: C6H3ClN2O3S
SMILES:   Clc1cc([N+](=O)[O-])ccc1N=S=O
InChI:   InChI=1/C6H3ClN2O3S/c7-5-3-4(9(10)11)1-2-6(5)8-13-12/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.62 g/mol  logS: -3.63338  SlogP: 2.5965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00018563  Sterimol/B1: 2.22544  Sterimol/B2: 2.44056  Sterimol/B3: 2.47699
  Sterimol/B4: 6.2042  Sterimol/L: 12.1399 
 
 Surface and Volume Properties
  Accessible surface: 356.036  Positive charged surface: 114.905  Negative charged surface: 241.131  Volume: 156.25
  Hydrophobic surface: 169.29  Hydrophilic surface: 186.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.