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PUBCHEM-ZINC00325547

 MMsINC code: MMs02654736
Type: Neutral
Formula: C17H21N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccccc1)CC(C)C)C
InChI:   InChI=1/C17H21N3O2S/c1-12(2)10-20(16(22)14-7-5-4-6-8-14)11-15(21)19-17-18-9-13(3)23-17/h4-9,12H,10-11H2,1-3H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=142.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -3.93696  SlogP: 3.18842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658503  Sterimol/B1: 3.3845  Sterimol/B2: 3.7388  Sterimol/B3: 4.89205
  Sterimol/B4: 7.97205  Sterimol/L: 15.5811 
 
 Surface and Volume Properties
  Accessible surface: 589.214  Positive charged surface: 364.221  Negative charged surface: 224.992  Volume: 317.5
  Hydrophobic surface: 475.296  Hydrophilic surface: 113.918
 
 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.