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IBS-ZINC05347206

 MMsINC code: MMs01942381
Type: Neutral
Formula: C21H14ClNO4S
SMILES:   Clc1cc2c(OC(NC(=O)c3sccc3)=C(C2=O)c2cc(OC)ccc2)cc1
InChI:   InChI=1/C21H14ClNO4S/c1-26-14-5-2-4-12(10-14)18-19(24)15-11-13(22)7-8-16(15)27-21(18)23-20(25)17-6-3-9-28-17/h2-11H,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=100.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.865 g/mol  logS: -7.14585  SlogP: 4.784  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0626393  Sterimol/B1: 2.13342  Sterimol/B2: 2.30073  Sterimol/B3: 5.11587
  Sterimol/B4: 12.0844  Sterimol/L: 15.5655 
 
 Surface and Volume Properties
  Accessible surface: 639.471  Positive charged surface: 322.122  Negative charged surface: 317.349  Volume: 356.125
  Hydrophobic surface: 564.811  Hydrophilic surface: 74.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.