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ENAMINE-ZINC06590346

 MMsINC code: MMs01681536
Type: Neutral
Formula: C18H16ClNO3S
SMILES:   Clc1ccccc1CN1C(SCC1=O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C18H16ClNO3S/c1-23-18(22)13-8-6-12(7-9-13)17-20(16(21)11-24-17)10-14-4-2-3-5-15(14)19/h2-9,17H,10-11H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=88.5034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.849 g/mol  logS: -5.33039  SlogP: 4.2627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136824  Sterimol/B1: 2.66645  Sterimol/B2: 3.82093  Sterimol/B3: 5.4268
  Sterimol/B4: 6.9083  Sterimol/L: 15.731 
 
 Surface and Volume Properties
  Accessible surface: 562.394  Positive charged surface: 331.752  Negative charged surface: 230.642  Volume: 320.625
  Hydrophobic surface: 443.719  Hydrophilic surface: 118.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.