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IBS-ZINC02209312

 MMsINC code: MMs01803537
Type: Neutral
Formula: C22H14ClNO3S
SMILES:   Clc1ccccc1CN1C(C2=C(Oc3c(cccc3)C2=O)C1=O)c1sccc1
InChI:   InChI=1/C22H14ClNO3S/c23-15-8-3-1-6-13(15)12-24-19(17-10-5-11-28-17)18-20(25)14-7-2-4-9-16(14)27-21(18)22(24)26/h1-11,19H,12H2/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=82.0732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.877 g/mol  logS: -7.08236  SlogP: 5.3763  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13461  Sterimol/B1: 2.33403  Sterimol/B2: 4.51292  Sterimol/B3: 5.69954
  Sterimol/B4: 7.79536  Sterimol/L: 15.2323 
 
 Surface and Volume Properties
  Accessible surface: 612.496  Positive charged surface: 293.14  Negative charged surface: 319.356  Volume: 356.875
  Hydrophobic surface: 550.956  Hydrophilic surface: 61.54
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.