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NCID-ZINC01764627

 MMsINC code: MMs02369078
Type: Neutral
Formula: C9H11NO2S
SMILES:   S(CCC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H11NO2S/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.258 g/mol  logS: -3.72549  SlogP: 3.0969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182627  Sterimol/B1: 2.37501  Sterimol/B2: 2.37599  Sterimol/B3: 3.24786
  Sterimol/B4: 4.87323  Sterimol/L: 14.2806 
 
 Surface and Volume Properties
  Accessible surface: 401.21  Positive charged surface: 195.87  Negative charged surface: 205.34  Volume: 184.75
  Hydrophobic surface: 261.426  Hydrophilic surface: 139.784
 
 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.