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OAKWOOD-ZINC04269431

 MMsINC code: MMs02550720
Type: Neutral
Formula: C7H4ClNO3S
SMILES:   ClC(Sc1cc([N+](=O)[O-])ccc1)=O
InChI:   InChI=1/C7H4ClNO3S/c8-7(10)13-6-3-1-2-5(4-6)9(11)12/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.632 g/mol  logS: -4.40506  SlogP: 3.0457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655507  Sterimol/B1: 2.50922  Sterimol/B2: 3.11816  Sterimol/B3: 3.34443
  Sterimol/B4: 6.35647  Sterimol/L: 12.1828 
 
 Surface and Volume Properties
  Accessible surface: 369.743  Positive charged surface: 95.7425  Negative charged surface: 274.001  Volume: 162.375
  Hydrophobic surface: 139.905  Hydrophilic surface: 229.838
 
 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.