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COMGENEX-ZINC00325568

 MMsINC code: MMs01123225
Type: Neutral
Formula: C18H23N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(cc1)CC)C(C)C)C
InChI:   InChI=1/C18H23N3O2S/c1-5-14-6-8-15(9-7-14)17(23)21(12(2)3)11-16(22)20-18-19-10-13(4)24-18/h6-10,12H,5,11H2,1-4H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=93.5396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -4.84977  SlogP: 3.50319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933154  Sterimol/B1: 2.44794  Sterimol/B2: 2.49919  Sterimol/B3: 4.74129
  Sterimol/B4: 10.3183  Sterimol/L: 15.1546 
 
 Surface and Volume Properties
  Accessible surface: 615.636  Positive charged surface: 383.024  Negative charged surface: 232.612  Volume: 337.25
  Hydrophobic surface: 481.714  Hydrophilic surface: 133.922
 
 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.