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ENAMINE-ZINC06507250

 MMsINC code: MMs01664226
Type: Neutral
Formula: C17H22N2O2S
SMILES:   s1cccc1CNC(=O)COc1cc(N(CC)CC)ccc1
InChI:   InChI=1/C17H22N2O2S/c1-3-19(4-2)14-7-5-8-15(11-14)21-13-17(20)18-12-16-9-6-10-22-16/h5-11H,3-4,12-13H2,1-2H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=69.1564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.441 g/mol  logS: -3.76423  SlogP: 3.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308968  Sterimol/B1: 2.31664  Sterimol/B2: 3.57208  Sterimol/B3: 4.8364
  Sterimol/B4: 6.27842  Sterimol/L: 19.3751 
 
 Surface and Volume Properties
  Accessible surface: 617.074  Positive charged surface: 374.754  Negative charged surface: 242.321  Volume: 317.125
  Hydrophobic surface: 491.176  Hydrophilic surface: 125.898
 
 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.