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COMGENEX-ZINC04765105

 MMsINC code: MMs01159087
Type: Neutral
Formula: C15H25N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)CC(C)C)CC(C)C)C
InChI:   InChI=1/C15H25N3O2S/c1-10(2)6-14(20)18(8-11(3)4)9-13(19)17-15-16-7-12(5)21-15/h7,10-11H,6,8-9H2,1-5H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=55.034 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: 0.079181  Sterimol/B1: 3.08754  Sterimol/B2: 4.12899  Sterimol/B3: 5.27539
  Sterimol/B4: 6.16428  Sterimol/L: 16.3908 
 
 Surface and Volume Properties
  Accessible surface: 587.845  Positive charged surface: 399.365  Negative charged surface: 188.48  Volume: 310.25
  Hydrophobic surface: 432.557  Hydrophilic surface: 155.288
 
 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.