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PUBCHEM-ZINC02944908

 MMsINC code: MMs02964213
Type: Neutral
Formula: C9H12N2O2S
SMILES:   S(CCC)c1cc(N)cc([N+](=O)[O-])c1
InChI:   InChI=1/C9H12N2O2S/c1-2-3-14-9-5-7(10)4-8(6-9)11(12)13/h4-6H,2-3,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: -3.44637  SlogP: 2.6791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180343  Sterimol/B1: 2.3746  Sterimol/B2: 2.376  Sterimol/B3: 4.33961
  Sterimol/B4: 4.91718  Sterimol/L: 13.4365 
 
 Surface and Volume Properties
  Accessible surface: 420.082  Positive charged surface: 225.017  Negative charged surface: 195.065  Volume: 192.75
  Hydrophobic surface: 216.487  Hydrophilic surface: 203.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.