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ENAMINE-ZINC03237820

 MMsINC code: MMs01323034
Type: Neutral
Formula: C17H19NO3S
SMILES:   s1cccc1C(OCC(=O)NC(CCc1ccccc1)C)=O
InChI:   InChI=1/C17H19NO3S/c1-13(9-10-14-6-3-2-4-7-14)18-16(19)12-21-17(20)15-8-5-11-22-15/h2-8,11,13H,9-10,12H2,1H3,(H,18,19)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=51.6218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.409 g/mol  logS: -4.1042  SlogP: 3.04237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483721  Sterimol/B1: 2.19908  Sterimol/B2: 2.53722  Sterimol/B3: 4.48086
  Sterimol/B4: 7.38226  Sterimol/L: 19.5046 
 
 Surface and Volume Properties
  Accessible surface: 612.488  Positive charged surface: 334.208  Negative charged surface: 278.28  Volume: 305.75
  Hydrophobic surface: 508.883  Hydrophilic surface: 103.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.