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COMGENEX-ZINC04589062

 MMsINC code: MMs01149935
Type: Neutral
Formula: C19H33N3O2S
SMILES:   s1cc(nc1CN(C(=O)CC(C)(C)C)CCCC)C(=O)NCCCC
InChI:   InChI=1/C19H33N3O2S/c1-6-8-10-20-18(24)15-14-25-16(21-15)13-22(11-9-7-2)17(23)12-19(3,4)5/h14H,6-13H2,1-5H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=51.2748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.558 g/mol  logS: -4.26871  SlogP: 4.5043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580688  Sterimol/B1: 2.72182  Sterimol/B2: 4.62271  Sterimol/B3: 4.8024
  Sterimol/B4: 7.68876  Sterimol/L: 19.3113 
 
 Surface and Volume Properties
  Accessible surface: 706.792  Positive charged surface: 492.452  Negative charged surface: 214.34  Volume: 381.25
  Hydrophobic surface: 545.583  Hydrophilic surface: 161.209
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.