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IFLAB-ZINC04079258

 MMsINC code: MMs02014111
Type: Neutral
Formula: C20H16ClNO3S
SMILES:   Clc1ccc(cc1)C(=O)Nc1cc(sc1C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C20H16ClNO3S/c1-2-25-20(24)18-16(12-17(26-18)13-6-4-3-5-7-13)22-19(23)14-8-10-15(21)11-9-14/h3-12H,2H2,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=86.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.871 g/mol  logS: -6.99995  SlogP: 5.4975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0060463  Sterimol/B1: 2.34171  Sterimol/B2: 2.3986  Sterimol/B3: 2.46602
  Sterimol/B4: 12.1623  Sterimol/L: 17.9617 
 
 Surface and Volume Properties
  Accessible surface: 652.334  Positive charged surface: 316.659  Negative charged surface: 335.675  Volume: 345.5
  Hydrophobic surface: 570.083  Hydrophilic surface: 82.251
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.