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CHEMSTAR-ZINC04555063

 MMsINC code: MMs01118614
Type: Neutral
Formula: C22H18ClNO3S
SMILES:   Clc1cc2c(N(Cc3ccccc3)C(=O)C2(O)CC(=O)c2sc(cc2)C)cc1
InChI:   InChI=1/C22H18ClNO3S/c1-14-7-10-20(28-14)19(25)12-22(27)17-11-16(23)8-9-18(17)24(21(22)26)13-15-5-3-2-4-6-15/h2-11,27H,12-13H2,1H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=89.2411 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: 0.18011  Sterimol/B1: 2.62736  Sterimol/B2: 5.77246  Sterimol/B3: 6.01293
  Sterimol/B4: 7.55123  Sterimol/L: 14.834 
 
 Surface and Volume Properties
  Accessible surface: 642.217  Positive charged surface: 309.681  Negative charged surface: 332.536  Volume: 369.625
  Hydrophobic surface: 565.374  Hydrophilic surface: 76.843
 
 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.