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ENAMINE-ZINC06589789

 MMsINC code: MMs01680887
Type: Neutral
Formula: C16H18N6OS2
SMILES:   s1cc(nc1CC(=O)Nc1cc(ccc1C)C)CSc1nnnn1C
InChI:   InChI=1/C16H18N6OS2/c1-10-4-5-11(2)13(6-10)18-14(23)7-15-17-12(8-24-15)9-25-16-19-20-21-22(16)3/h4-6,8H,7,9H2,1-3H3,(H,18,23)

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Potential Energy
Epot(MMFF94)=74.5823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.493 g/mol  logS: -4.14073  SlogP: 3.38251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596586  Sterimol/B1: 1.969  Sterimol/B2: 4.08813  Sterimol/B3: 5.31523
  Sterimol/B4: 7.71702  Sterimol/L: 18.7555 
 
 Surface and Volume Properties
  Accessible surface: 652.955  Positive charged surface: 368.645  Negative charged surface: 250.769  Volume: 335.75
  Hydrophobic surface: 527.684  Hydrophilic surface: 125.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.