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PUBCHEM-ZINC06389725

 MMsINC code: MMs03702008
Type: Neutral
Formula: C6H7N5OS
SMILES:   S(=O)(C)c1nc(N)c2nc[nH]c2n1
InChI:   InChI=1/C6H7N5OS/c1-13(12)6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H3,7,8,9,10,11)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=40.8165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.222 g/mol  logS: -2.39599  SlogP: -0.3275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639123  Sterimol/B1: 2.11463  Sterimol/B2: 3.39012  Sterimol/B3: 3.86982
  Sterimol/B4: 5.4029  Sterimol/L: 11.7522 
 
 Surface and Volume Properties
  Accessible surface: 370.689  Positive charged surface: 269.332  Negative charged surface: 101.357  Volume: 158.375
  Hydrophobic surface: 158.27  Hydrophilic surface: 212.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.