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ENAMINE-ZINC03378510

 MMsINC code: MMs01405409
Type: Neutral
Formula: C16H16N4S2
SMILES:   s1cc(nc1Nc1ccccc1)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C16H16N4S2/c1-11-8-12(2)18-15(17-11)21-9-14-10-22-16(20-14)19-13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=53.6548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.464 g/mol  logS: -5.55017  SlogP: 4.85224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368899  Sterimol/B1: 2.00062  Sterimol/B2: 3.61094  Sterimol/B3: 4.00982
  Sterimol/B4: 7.04962  Sterimol/L: 18.9618 
 
 Surface and Volume Properties
  Accessible surface: 597.348  Positive charged surface: 341.011  Negative charged surface: 256.337  Volume: 306.375
  Hydrophobic surface: 485.78  Hydrophilic surface: 111.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.