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COMGENEX-ZINC04462242

 MMsINC code: MMs01141065
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S1CCN(C(=O)Nc2c(cccc2C)C)C1c1oc(cc1)C
InChI:   InChI=1/C17H20N2O2S/c1-11-5-4-6-12(2)15(11)18-17(20)19-9-10-22-16(19)14-8-7-13(3)21-14/h4-8,16H,9-10H2,1-3H3,(H,18,20)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=53.2771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -4.49745  SlogP: 4.57986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144788  Sterimol/B1: 3.54575  Sterimol/B2: 4.22077  Sterimol/B3: 4.30719
  Sterimol/B4: 6.68059  Sterimol/L: 13.149 
 
 Surface and Volume Properties
  Accessible surface: 548.591  Positive charged surface: 335.836  Negative charged surface: 212.755  Volume: 306.875
  Hydrophobic surface: 480.532  Hydrophilic surface: 68.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.