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PUBCHEM-ZINC05116018

 MMsINC code: MMs03203818
Type: Neutral
Formula: C9H7N7O2S
SMILES:   S(c1nc([nH]c1[N+](=O)[O-])C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C9H7N7O2S/c1-4-14-7(16(17)18)9(15-4)19-8-5-6(11-2-10-5)12-3-13-8/h2-3H,1H3,(H,14,15)(H,10,11,12,13)

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Potential Energy
Epot(MMFF94)=47.4926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.268 g/mol  logS: -4.63772  SlogP: 1.44382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00555655  Sterimol/B1: 2.17723  Sterimol/B2: 2.37394  Sterimol/B3: 2.51157
  Sterimol/B4: 7.6086  Sterimol/L: 12.9884 
 
 Surface and Volume Properties
  Accessible surface: 450.404  Positive charged surface: 276.284  Negative charged surface: 174.12  Volume: 216.75
  Hydrophobic surface: 233.526  Hydrophilic surface: 216.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.