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PUBCHEM-ZINC05716228

 MMsINC code: MMs03356926
Type: Neutral
Formula: C9H11N3O3S
SMILES:   S1CCN(\N=C\c2oc([N+](=O)[O-])cc2)CC1
InChI:   InChI=1/C9H11N3O3S/c13-12(14)9-2-1-8(15-9)7-10-11-3-5-16-6-4-11/h1-2,7H,3-6H2/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.271 g/mol  logS: -3.25241  SlogP: 1.5705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044227  Sterimol/B1: 2.55252  Sterimol/B2: 3.03852  Sterimol/B3: 3.0843
  Sterimol/B4: 6.15077  Sterimol/L: 14.5348 
 
 Surface and Volume Properties
  Accessible surface: 444.081  Positive charged surface: 257.797  Negative charged surface: 186.283  Volume: 207.75
  Hydrophobic surface: 264.306  Hydrophilic surface: 179.775
 
 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.