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NCID-ZINC01684593

 MMsINC code: MMs02317980
Type: Neutral
Formula: C6H5NO2S
SMILES:   Sc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C6H5NO2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.177 g/mol  logS: -3.19309  SlogP: 1.8835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208142  Sterimol/B1: 2.19116  Sterimol/B2: 2.5569  Sterimol/B3: 2.57522
  Sterimol/B4: 5.55357  Sterimol/L: 10.1204 
 
 Surface and Volume Properties
  Accessible surface: 314.624  Positive charged surface: 115.003  Negative charged surface: 199.621  Volume: 130.625
  Hydrophobic surface: 179.014  Hydrophilic surface: 135.61
 
 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.