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IBS-ZINC05561664

 MMsINC code: MMs01956029
Type: Neutral
Formula: C20H17ClN2O3S
SMILES:   Clc1ccc(cc1)CC1C(C)C(=O)N(C1=O)c1sc2c(n1)cc(OC)cc2
InChI:   InChI=1/C20H17ClN2O3S/c1-11-15(9-12-3-5-13(21)6-4-12)19(25)23(18(11)24)20-22-16-10-14(26-2)7-8-17(16)27-20/h3-8,10-11,15H,9H2,1-2H3/t11-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=76.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.886 g/mol  logS: -5.75819  SlogP: 4.32647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244755  Sterimol/B1: 2.36963  Sterimol/B2: 2.46469  Sterimol/B3: 3.78642
  Sterimol/B4: 9.76022  Sterimol/L: 18.8407 
 
 Surface and Volume Properties
  Accessible surface: 625.448  Positive charged surface: 345.042  Negative charged surface: 280.406  Volume: 348.75
  Hydrophobic surface: 520.908  Hydrophilic surface: 104.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.