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CHEMBRIDGE-ZINC00285513

 MMsINC code: MMs00601359
Type: Neutral
Formula: C12H14N4S2
SMILES:   S(Sc1nc2n(c1)CCC2)c1nc2n(c1)CCC2
InChI:   InChI=1/C12H14N4S2/c1-3-9-13-11(7-15(9)5-1)17-18-12-8-16-6-2-4-10(16)14-12/h7-8H,1-6H2

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Potential Energy
Epot(MMFF94)=42.1962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.404 g/mol  logS: -3.38784  SlogP: 3.30414  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0403908  Sterimol/B1: 3.12873  Sterimol/B2: 3.16887  Sterimol/B3: 3.32255
  Sterimol/B4: 5.70896  Sterimol/L: 14.2134 
 
 Surface and Volume Properties
  Accessible surface: 508.727  Positive charged surface: 351.78  Negative charged surface: 156.948  Volume: 251.625
  Hydrophobic surface: 442.596  Hydrophilic surface: 66.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00601360
CHEMBRIDGE-ZINC00285513