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ASINEX-ZINC00453212

 MMsINC code: MMs00135393
Type: Neutral
Formula: C9H9N4S2+
SMILES:   s1cc(nc1N)-c1n2C=CSc2[nH+]c1C
InChI:   InChI=1/C9H8N4S2/c1-5-7(6-4-15-8(10)12-6)13-2-3-14-9(13)11-5/h2-4H,1H3,(H2,10,12)/p+1

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Potential Energy
Epot(MMFF94)=20.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.331 g/mol  logS: -2.94393  SlogP: 1.85022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434891  Sterimol/B1: 2.43181  Sterimol/B2: 2.67144  Sterimol/B3: 2.72924
  Sterimol/B4: 7.04768  Sterimol/L: 12.7373 
 
 Surface and Volume Properties
  Accessible surface: 420.532  Positive charged surface: 241.55  Negative charged surface: 178.982  Volume: 204
  Hydrophobic surface: 268.792  Hydrophilic surface: 151.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00135394
ASINEX-ZINC00453212