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COMGENEX-ZINC04925110

 MMsINC code: MMs01169722
Type: Neutral
Formula: C17H29N3O2S
SMILES:   s1cc(nc1CN(C(=O)C(C)C)CCCC)C(=O)NCCCC
InChI:   InChI=1/C17H29N3O2S/c1-5-7-9-18-16(21)14-12-23-15(19-14)11-20(10-8-6-2)17(22)13(3)4/h12-13H,5-11H2,1-4H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=32.1248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.504 g/mol  logS: -2.92482  SlogP: 3.7241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057548  Sterimol/B1: 2.74552  Sterimol/B2: 3.99379  Sterimol/B3: 4.9109
  Sterimol/B4: 7.50567  Sterimol/L: 19.4254 
 
 Surface and Volume Properties
  Accessible surface: 665.052  Positive charged surface: 458.858  Negative charged surface: 206.194  Volume: 349.375
  Hydrophobic surface: 505.68  Hydrophilic surface: 159.372
 
 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.