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IFLAB-ZINC04377250

 MMsINC code: MMs02050721
Type: Neutral
Formula: C19H15ClN2O4S
SMILES:   Clc1ccccc1C(OC1=COC(=CC1=O)CSc1nc(cc(n1)C)C)=O
InChI:   InChI=1/C19H15ClN2O4S/c1-11-7-12(2)22-19(21-11)27-10-13-8-16(23)17(9-25-13)26-18(24)14-5-3-4-6-15(14)20/h3-9H,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=77.1508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.858 g/mol  logS: -7.08724  SlogP: 4.02054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0160873  Sterimol/B1: 2.2758  Sterimol/B2: 3.28598  Sterimol/B3: 4.05221
  Sterimol/B4: 7.14533  Sterimol/L: 21.3839 
 
 Surface and Volume Properties
  Accessible surface: 663.127  Positive charged surface: 331.156  Negative charged surface: 331.971  Volume: 350.375
  Hydrophobic surface: 544.12  Hydrophilic surface: 119.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.