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COMGENEX-ZINC05097428

 MMsINC code: MMs01175156
Type: Neutral
Formula: C15H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCCC)CCC(C)C
InChI:   InChI=1/C15H25N3O2S/c1-4-5-6-14(20)18(9-7-12(2)3)11-13(19)17-15-16-8-10-21-15/h8,10,12H,4-7,9,11H2,1-3H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=43.7976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.45 g/mol  logS: -3.92391  SlogP: 3.1465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876522  Sterimol/B1: 2.27421  Sterimol/B2: 3.4338  Sterimol/B3: 3.95357
  Sterimol/B4: 10.5117  Sterimol/L: 16.319 
 
 Surface and Volume Properties
  Accessible surface: 603.759  Positive charged surface: 416.935  Negative charged surface: 186.824  Volume: 313.125
  Hydrophobic surface: 442.959  Hydrophilic surface: 160.8
 
 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.