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PUBCHEM-ZINC05555061

 MMsINC code: MMs03305678
Type: Neutral
Formula: C9H10N2O2S
SMILES:   S(N=C(C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H10N2O2S/c1-7(2)10-14-9-6-4-3-5-8(9)11(12)13/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.257 g/mol  logS: -3.74927  SlogP: 3.0827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113941  Sterimol/B1: 2.18561  Sterimol/B2: 4.12294  Sterimol/B3: 4.78206
  Sterimol/B4: 4.95383  Sterimol/L: 12.2944 
 
 Surface and Volume Properties
  Accessible surface: 407.294  Positive charged surface: 205.498  Negative charged surface: 201.796  Volume: 190.75
  Hydrophobic surface: 329.894  Hydrophilic surface: 77.4
 
 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.