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ENAMINE-ZINC03396672

 MMsINC code: MMs01417421
Type: Neutral
Formula: C15H20N4OS
SMILES:   S(C(C(=O)Nc1c(cc(cc1C)C)C)C)c1nncn1C
InChI:   InChI=1/C15H20N4OS/c1-9-6-10(2)13(11(3)7-9)17-14(20)12(4)21-15-18-16-8-19(15)5/h6-8,12H,1-5H3,(H,17,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=77.9941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.418 g/mol  logS: -4.61903  SlogP: 3.21886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865305  Sterimol/B1: 3.05938  Sterimol/B2: 4.54493  Sterimol/B3: 4.86599
  Sterimol/B4: 4.95141  Sterimol/L: 17.2353 
 
 Surface and Volume Properties
  Accessible surface: 553.526  Positive charged surface: 362.885  Negative charged surface: 190.641  Volume: 295.625
  Hydrophobic surface: 441.898  Hydrophilic surface: 111.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.