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PUBCHEM-ZINC05926477

 MMsINC code: MMs03446894
Type: Neutral
Formula: C9H8N7O2S+
SMILES:   S(c1[nH]c[n+](C)c1[N+](=O)[O-])c1ncnc2[nH]cnc12
InChI:   InChI=1/C9H7N7O2S/c1-15-4-14-8(9(15)16(17)18)19-7-5-6(11-2-10-5)12-3-13-7/h2-4H,1H3,(H,10,11,12,13)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.276 g/mol  logS: -4.51505  SlogP: 0.9241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013085  Sterimol/B1: 2.83091  Sterimol/B2: 3.06467  Sterimol/B3: 4.21813
  Sterimol/B4: 4.98182  Sterimol/L: 13.9311 
 
 Surface and Volume Properties
  Accessible surface: 457.966  Positive charged surface: 308.246  Negative charged surface: 149.72  Volume: 221
  Hydrophobic surface: 201.164  Hydrophilic surface: 256.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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.