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COMGENEX-ZINC06734892

 MMsINC code: MMs01197403
Type: Neutral
Formula: C14H21N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)C1CCC1)C(C)C)C
InChI:   InChI=1/C14H21N3O2S/c1-9(2)17(13(19)11-5-4-6-11)8-12(18)16-14-15-7-10(3)20-14/h7,9,11H,4-6,8H2,1-3H3,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=63.7079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.407 g/mol  logS: -2.91681  SlogP: 2.42712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122285  Sterimol/B1: 3.35096  Sterimol/B2: 3.98724  Sterimol/B3: 4.87311
  Sterimol/B4: 5.55279  Sterimol/L: 14.6104 
 
 Surface and Volume Properties
  Accessible surface: 534.191  Positive charged surface: 262.798  Negative charged surface: 131.174  Volume: 286.25
  Hydrophobic surface: 434.845  Hydrophilic surface: 99.346
 
 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.