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ASINEX-ZINC04815389

 MMsINC code: MMs00372879
Type: Neutral
Formula: C18H19NO3S
SMILES:   s1c(NC(=O)\C=C\c2ccccc2)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C18H19NO3S/c1-3-14-12-15(18(21)22-4-2)17(23-14)19-16(20)11-10-13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H,19,20)/b11-10+

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Potential Energy
Epot(MMFF94)=58.7885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -5.0498  SlogP: 4.13907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137628  Sterimol/B1: 2.05612  Sterimol/B2: 2.3  Sterimol/B3: 3.45025
  Sterimol/B4: 10.3474  Sterimol/L: 17.0618 
 
 Surface and Volume Properties
  Accessible surface: 616.987  Positive charged surface: 374.796  Negative charged surface: 242.192  Volume: 317.75
  Hydrophobic surface: 502.817  Hydrophilic surface: 114.17
 
 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.