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COMGENEX-ZINC00326746

 MMsINC code: MMs01123429
Type: Neutral
Formula: C17H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CC1)C(=O)CCC1CCCC1
InChI:   InChI=1/C17H25N3O2S/c21-15(19-17-18-9-10-23-17)12-20(11-14-5-6-14)16(22)8-7-13-3-1-2-4-13/h9-10,13-14H,1-8,11-12H2,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=59.4258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.472 g/mol  logS: -4.43682  SlogP: 3.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626239  Sterimol/B1: 2.41127  Sterimol/B2: 2.52777  Sterimol/B3: 5.00838
  Sterimol/B4: 8.9981  Sterimol/L: 17.7325 
 
 Surface and Volume Properties
  Accessible surface: 617.364  Positive charged surface: 430.949  Negative charged surface: 186.415  Volume: 330.25
  Hydrophobic surface: 491.53  Hydrophilic surface: 125.834
 
 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.