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NIH-ZINC00246286

 MMsINC code: MMs02520763
Type: Neutral
Formula: C11H11N4S2+
SMILES:   s1cc(nc1N)CSc1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C11H10N4S2/c12-10-13-7(5-16-10)6-17-11-14-8-3-1-2-4-9(8)15-11/h1-5H,6H2,(H2,12,13)(H,14,15)/p+1

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Potential Energy
Epot(MMFF94)=-18.1502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.369 g/mol  logS: -4.5164  SlogP: 2.5794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269461  Sterimol/B1: 2.6597  Sterimol/B2: 3.25674  Sterimol/B3: 3.32153
  Sterimol/B4: 6.26242  Sterimol/L: 13.5864 
 
 Surface and Volume Properties
  Accessible surface: 450.674  Positive charged surface: 249.981  Negative charged surface: 200.693  Volume: 230.625
  Hydrophobic surface: 277.11  Hydrophilic surface: 173.564
 
 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


MMs02520764
NIH-ZINC00246286