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COMGENEX-ZINC05100380

 MMsINC code: MMs01175631
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(C)C)CCCCCC
InChI:   InChI=1/C16H27N3O2S/c1-4-5-6-7-9-19(15(21)11-13(2)3)12-14(20)18-16-17-8-10-22-16/h8,10,13H,4-7,9,11-12H2,1-3H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=44.9773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -4.43913  SlogP: 3.5366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679461  Sterimol/B1: 2.72633  Sterimol/B2: 3.69721  Sterimol/B3: 3.72403
  Sterimol/B4: 9.59596  Sterimol/L: 17.8479 
 
 Surface and Volume Properties
  Accessible surface: 634.125  Positive charged surface: 452.81  Negative charged surface: 181.315  Volume: 331.5
  Hydrophobic surface: 481.742  Hydrophilic surface: 152.383
 
 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.