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CHEMBLOCK-ZINC00080328

 MMsINC code: MMs00494612
Type: Neutral
Formula: C11H10N3S2+
SMILES:   s1cc(nc1)CSc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C11H9N3S2/c1-2-4-10-9(3-1)13-11(14-10)16-6-8-5-15-7-12-8/h1-5,7H,6H2,(H,13,14)/p+1

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Potential Energy
Epot(MMFF94)=6.39075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.354 g/mol  logS: -4.19378  SlogP: 2.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207927  Sterimol/B1: 2.1159  Sterimol/B2: 3.2602  Sterimol/B3: 3.85661
  Sterimol/B4: 4.76624  Sterimol/L: 15.3164 
 
 Surface and Volume Properties
  Accessible surface: 468.104  Positive charged surface: 265.654  Negative charged surface: 202.45  Volume: 221.25
  Hydrophobic surface: 309.668  Hydrophilic surface: 158.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00494613
CHEMBLOCK-ZINC00080328