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ENAMINE-ZINC03620667

 MMsINC code: MMs01526073
Type: Neutral
Formula: C13H17N5OS
SMILES:   S(CC(=O)Nc1ccc(cc1)C(C)C)c1nc([nH]n1)N
InChI:   InChI=1/C13H17N5OS/c1-8(2)9-3-5-10(6-4-9)15-11(19)7-20-13-16-12(14)17-18-13/h3-6,8H,7H2,1-2H3,(H,15,19)(H3,14,16,17,18)

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Potential Energy
Epot(MMFF94)=56.2711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.379 g/mol  logS: -5.42993  SlogP: 2.2411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235352  Sterimol/B1: 2.50413  Sterimol/B2: 3.53765  Sterimol/B3: 3.88943
  Sterimol/B4: 4.40953  Sterimol/L: 19.3819 
 
 Surface and Volume Properties
  Accessible surface: 553.134  Positive charged surface: 358.452  Negative charged surface: 194.682  Volume: 271.5
  Hydrophobic surface: 265.977  Hydrophilic surface: 287.157
 
 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.