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PUBCHEM-ZINC03751343

 MMsINC code: MMs03070125
Type: Neutral
Formula: C22H22ClNO3S
SMILES:   Clc1cc(C(N2CCCCC2C(O)=O)c2sc3c(c2)cccc3)c(OC)cc1
InChI:   InChI=1/C22H22ClNO3S/c1-27-18-10-9-15(23)13-16(18)21(24-11-5-4-7-17(24)22(25)26)20-12-14-6-2-3-8-19(14)28-20/h2-3,6,8-10,12-13,17,21H,4-5,7,11H2,1H3,(H,25,26)/t17-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.941 g/mol  logS: -6.21224  SlogP: 5.6873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.409733  Sterimol/B1: 2.27654  Sterimol/B2: 4.15139  Sterimol/B3: 6.94832
  Sterimol/B4: 9.72228  Sterimol/L: 13.108 
 
 Surface and Volume Properties
  Accessible surface: 643.783  Positive charged surface: 371.917  Negative charged surface: 266.742  Volume: 378
  Hydrophobic surface: 565.081  Hydrophilic surface: 78.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.