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COMGENEX-ZINC04571835

 MMsINC code: MMs01147330
Type: Neutral
Formula: C15H25N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(C)C)CCC(C)C)C
InChI:   InChI=1/C15H25N3O2S/c1-10(2)6-7-18(14(20)11(3)4)8-13(19)17-15-16-12(5)9-21-15/h9-11H,6-8H2,1-5H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=65.4975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.45 g/mol  logS: -3.40863  SlogP: 2.92072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983336  Sterimol/B1: 3.11634  Sterimol/B2: 3.28891  Sterimol/B3: 4.11385
  Sterimol/B4: 7.86297  Sterimol/L: 16.2792 
 
 Surface and Volume Properties
  Accessible surface: 596.111  Positive charged surface: 389.913  Negative charged surface: 206.198  Volume: 311.5
  Hydrophobic surface: 435.428  Hydrophilic surface: 160.683
 
 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.