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COMGENEX-ZINC00325587

 MMsINC code: MMs01123226
Type: Neutral
Formula: C13H17N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)C1CC1)C1CC1)C
InChI:   InChI=1/C13H17N3O2S/c1-8-6-14-13(19-8)15-11(17)7-16(10-4-5-10)12(18)9-2-3-9/h6,9-10H,2-5,7H2,1H3,(H,14,15,17)

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Potential Energy
Epot(MMFF94)=62.3719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.364 g/mol  logS: -2.29955  SlogP: 1.79102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751773  Sterimol/B1: 3.17698  Sterimol/B2: 3.92719  Sterimol/B3: 4.12706
  Sterimol/B4: 5.24422  Sterimol/L: 16.0576 
 
 Surface and Volume Properties
  Accessible surface: 530.439  Positive charged surface: 336.779  Negative charged surface: 193.66  Volume: 265.75
  Hydrophobic surface: 369.829  Hydrophilic surface: 160.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.