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ENAMINE-ZINC06607118

 MMsINC code: MMs01685261
Type: Neutral
Formula: C14H19N5OS
SMILES:   S(CC(=O)Nc1c(cccc1C)C(C)C)c1nc([nH]n1)N
InChI:   InChI=1/C14H19N5OS/c1-8(2)10-6-4-5-9(3)12(10)16-11(20)7-21-14-17-13(15)18-19-14/h4-6,8H,7H2,1-3H3,(H,16,20)(H3,15,17,18,19)

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Potential Energy
Epot(MMFF94)=71.2302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.406 g/mol  logS: -5.27695  SlogP: 2.54952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564447  Sterimol/B1: 2.39423  Sterimol/B2: 3.2028  Sterimol/B3: 3.87945
  Sterimol/B4: 8.06432  Sterimol/L: 16.9175 
 
 Surface and Volume Properties
  Accessible surface: 558.101  Positive charged surface: 353.989  Negative charged surface: 204.112  Volume: 290.5
  Hydrophobic surface: 288.031  Hydrophilic surface: 270.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.