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FDA-ZINC00896437

 MMsINC code: MMs01725279
Type: Neutral
Formula: C9H7N7O2S
SMILES:   S(c1n(cnc1[N+](=O)[O-])C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.268 g/mol  logS: -4.53944  SlogP: 1.505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157755  Sterimol/B1: 2.03155  Sterimol/B2: 3.30053  Sterimol/B3: 4.99116
  Sterimol/B4: 7.89785  Sterimol/L: 12.4921 
 
 Surface and Volume Properties
  Accessible surface: 452.81  Positive charged surface: 300.904  Negative charged surface: 151.906  Volume: 222.25
  Hydrophobic surface: 245.412  Hydrophilic surface: 207.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.