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CHEMDIV-ZINC05135791

 MMsINC code: MMs00991140
Type: Neutral
Formula: C17H18N2O2S
SMILES:   s1c2cc(n(c2cc1C)C)C(=O)NCc1cc(OC)ccc1
InChI:   InChI=1/C17H18N2O2S/c1-11-7-14-16(22-11)9-15(19(14)2)17(20)18-10-12-5-4-6-13(8-12)21-3/h4-9H,10H2,1-3H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=42.0673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.409 g/mol  logS: -3.62206  SlogP: 4.11242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497777  Sterimol/B1: 2.5516  Sterimol/B2: 3.70654  Sterimol/B3: 4.07241
  Sterimol/B4: 6.80161  Sterimol/L: 17.8673 
 
 Surface and Volume Properties
  Accessible surface: 584.072  Positive charged surface: 370.932  Negative charged surface: 213.139  Volume: 302.625
  Hydrophobic surface: 525.033  Hydrophilic surface: 59.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.