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CHEMDIV-ZINC04553472

 MMsINC code: MMs00936969
Type: Neutral
Formula: C22H18ClNO3S
SMILES:   Clc1cc2c(N(Cc3ccccc3C)C(=O)C2(O)CC(=O)c2sccc2)cc1
InChI:   InChI=1/C22H18ClNO3S/c1-14-5-2-3-6-15(14)13-24-18-9-8-16(23)11-17(18)22(27,21(24)26)12-19(25)20-7-4-10-28-20/h2-11,27H,12-13H2,1H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=105.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.909 g/mol  logS: -6.16479  SlogP: 5.29522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770319  Sterimol/B1: 2.5499  Sterimol/B2: 3.65642  Sterimol/B3: 3.98068
  Sterimol/B4: 10.7698  Sterimol/L: 16.8422 
 
 Surface and Volume Properties
  Accessible surface: 628.129  Positive charged surface: 287.467  Negative charged surface: 340.663  Volume: 366.375
  Hydrophobic surface: 561.063  Hydrophilic surface: 67.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.