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ENAMINE-ZINC03620688

 MMsINC code: MMs01526081
Type: Neutral
Formula: C14H19N5OS
SMILES:   S(CC(=O)Nc1ccc(cc1)C(CC)C)c1nc([nH]n1)N
InChI:   InChI=1/C14H19N5OS/c1-3-9(2)10-4-6-11(7-5-10)16-12(20)8-21-14-17-13(15)18-19-14/h4-7,9H,3,8H2,1-2H3,(H,16,20)(H3,15,17,18,19)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=59.1444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.406 g/mol  logS: -5.94515  SlogP: 2.6312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245077  Sterimol/B1: 2.43048  Sterimol/B2: 2.48452  Sterimol/B3: 4.48394
  Sterimol/B4: 4.89734  Sterimol/L: 20.1509 
 
 Surface and Volume Properties
  Accessible surface: 574.754  Positive charged surface: 376.356  Negative charged surface: 198.398  Volume: 288.125
  Hydrophobic surface: 283.364  Hydrophilic surface: 291.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.