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ENAMINE-ZINC06910645

 MMsINC code: MMs01712426
Type: Neutral
Formula: C18H18N4OS2
SMILES:   s1cc(nc1N(C(=O)C)c1cc(C)c(cc1)C)CSc1ncccn1
InChI:   InChI=1/C18H18N4OS2/c1-12-5-6-16(9-13(12)2)22(14(3)23)18-21-15(11-25-18)10-24-17-19-7-4-8-20-17/h4-9,11H,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=87.6968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.501 g/mol  logS: -6.17823  SlogP: 4.79324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521949  Sterimol/B1: 2.60987  Sterimol/B2: 3.87786  Sterimol/B3: 4.53864
  Sterimol/B4: 5.64209  Sterimol/L: 19.6523 
 
 Surface and Volume Properties
  Accessible surface: 632.224  Positive charged surface: 383.321  Negative charged surface: 248.903  Volume: 342.75
  Hydrophobic surface: 517.875  Hydrophilic surface: 114.349
 
 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.