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CHEMSTAR-ZINC04555058

 MMsINC code: MMs01118609
Type: Neutral
Formula: C22H18ClNO3S
SMILES:   Clc1ccc(cc1)CN1c2c(cccc2)C(O)(CC(=O)c2sc(cc2)C)C1=O
InChI:   InChI=1/C22H18ClNO3S/c1-14-6-11-20(28-14)19(25)12-22(27)17-4-2-3-5-18(17)24(21(22)26)13-15-7-9-16(23)10-8-15/h2-11,27H,12-13H2,1H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=85.3781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.909 g/mol  logS: -6.00426  SlogP: 5.29522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620639  Sterimol/B1: 2.95791  Sterimol/B2: 4.85523  Sterimol/B3: 5.458
  Sterimol/B4: 6.46582  Sterimol/L: 18.7231 
 
 Surface and Volume Properties
  Accessible surface: 648.293  Positive charged surface: 310.668  Negative charged surface: 337.625  Volume: 368
  Hydrophobic surface: 572.318  Hydrophilic surface: 75.975
 
 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.