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KEYORGANICS-ZINC02570965

 MMsINC code: MMs02110858
Type: Neutral
Formula: C22H23ClO3S
SMILES:   Clc1ccc(SC(CC(=O)c2ccc(cc2)C2CCCCC2)C(O)=O)cc1
InChI:   InChI=1/C22H23ClO3S/c23-18-10-12-19(13-11-18)27-21(22(25)26)14-20(24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-13,15,21H,1-5,14H2,(H,25,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.942 g/mol  logS: -8.06556  SlogP: 6.206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421764  Sterimol/B1: 2.41015  Sterimol/B2: 2.96588  Sterimol/B3: 4.46199
  Sterimol/B4: 6.67532  Sterimol/L: 21.6895 
 
 Surface and Volume Properties
  Accessible surface: 667.219  Positive charged surface: 371.577  Negative charged surface: 295.642  Volume: 373.875
  Hydrophobic surface: 542.059  Hydrophilic surface: 125.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02110859
KEYORGANICS-ZINC02570965