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ASINEX-ZINC04891968

 MMsINC code: MMs00396184
Type: Neutral
Formula: C16H20N4S2
SMILES:   S(C\C=C\CSc1nc(cc(n1)C)C)c1nc(cc(n1)C)C
InChI:   InChI=1/C16H20N4S2/c1-11-9-12(2)18-15(17-11)21-7-5-6-8-22-16-19-13(3)10-14(4)20-16/h5-6,9-10H,7-8H2,1-4H3/b6-5+

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Potential Energy
Epot(MMFF94)=15.1651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.496 g/mol  logS: -5.9906  SlogP: 3.94088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267057  Sterimol/B1: 2.18407  Sterimol/B2: 2.22889  Sterimol/B3: 4.35329
  Sterimol/B4: 6.95224  Sterimol/L: 19.7206 
 
 Surface and Volume Properties
  Accessible surface: 649.079  Positive charged surface: 403.989  Negative charged surface: 245.09  Volume: 325.5
  Hydrophobic surface: 496.496  Hydrophilic surface: 152.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.