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COMGENEX-ZINC04586798

 MMsINC code: MMs01149248
Type: Neutral
Formula: C16H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(CC)CC)CCC(C)C
InChI:   InChI=1/C16H27N3O2S/c1-5-13(6-2)15(21)19(9-7-12(3)4)11-14(20)18-16-17-8-10-22-16/h8,10,12-13H,5-7,9,11H2,1-4H3,(H,17,18,20)

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Potential Energy
Epot(MMFF94)=71.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.477 g/mol  logS: -4.12568  SlogP: 3.3925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137041  Sterimol/B1: 2.49115  Sterimol/B2: 3.41243  Sterimol/B3: 4.85586
  Sterimol/B4: 8.13097  Sterimol/L: 15.5816 
 
 Surface and Volume Properties
  Accessible surface: 597.687  Positive charged surface: 396.054  Negative charged surface: 201.633  Volume: 328.75
  Hydrophobic surface: 430.543  Hydrophilic surface: 167.144
 
 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.