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NCID-ZINC01703399

 MMsINC code: MMs02332452
Type: Neutral
Formula: C9H11N4O3S+
SMILES:   S(O)(=O)(=O)c1ccc(-n2nn[n+](c2)CC)cc1
InChI:   InChI=1/C9H10N4O3S/c1-2-12-7-13(11-10-12)8-3-5-9(6-4-8)17(14,15)16/h3-7H,2H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=33.0967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.278 g/mol  logS: -1.30023  SlogP: -0.4779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312547  Sterimol/B1: 2.42729  Sterimol/B2: 3.57237  Sterimol/B3: 3.59304
  Sterimol/B4: 3.95403  Sterimol/L: 15.262 
 
 Surface and Volume Properties
  Accessible surface: 441.404  Positive charged surface: 272.512  Negative charged surface: 168.892  Volume: 209.625
  Hydrophobic surface: 265.792  Hydrophilic surface: 175.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02332453
NCID-ZINC01703399