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ENAMINE-ZINC06654236

 MMsINC code: MMs01694129
Type: Neutral
Formula: C21H21NOS
SMILES:   S(CC(=O)NC(C)c1cc2c(cc1)cccc2)c1ccccc1C
InChI:   InChI=1/C21H21NOS/c1-15-7-3-6-10-20(15)24-14-21(23)22-16(2)18-12-11-17-8-4-5-9-19(17)13-18/h3-13,16H,14H2,1-2H3,(H,22,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=83.4981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.471 g/mol  logS: -6.71231  SlogP: 5.21322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480295  Sterimol/B1: 2.49654  Sterimol/B2: 2.72468  Sterimol/B3: 5.17892
  Sterimol/B4: 6.57081  Sterimol/L: 19.1895 
 
 Surface and Volume Properties
  Accessible surface: 624.214  Positive charged surface: 341.455  Negative charged surface: 271.417  Volume: 340.125
  Hydrophobic surface: 545.967  Hydrophilic surface: 78.247
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.