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COMGENEX-ZINC04782296

 MMsINC code: MMs01160727
Type: Neutral
Formula: C17H27N3O2S
SMILES:   s1cc(nc1CN(C(=O)C1CC1)CCCC)C(=O)NCCCC
InChI:   InChI=1/C17H27N3O2S/c1-3-5-9-18-16(21)14-12-23-15(19-14)11-20(10-6-4-2)17(22)13-7-8-13/h12-13H,3-11H2,1-2H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=33.2718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.488 g/mol  logS: -2.82278  SlogP: 3.4781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328396  Sterimol/B1: 3.19015  Sterimol/B2: 3.27407  Sterimol/B3: 3.59345
  Sterimol/B4: 7.58416  Sterimol/L: 19.525 
 
 Surface and Volume Properties
  Accessible surface: 631.153  Positive charged surface: 428.467  Negative charged surface: 202.686  Volume: 343.75
  Hydrophobic surface: 480.822  Hydrophilic surface: 150.331
 
 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.