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KEYORGANICS-ZINC04118430

 MMsINC code: MMs02125102
Type: Neutral
Formula: C23H25ClO3S
SMILES:   Clc1ccc(cc1)CSC(CC(=O)c1ccc(cc1)C1CCCCC1)C(O)=O
InChI:   InChI=1/C23H25ClO3S/c24-20-12-6-16(7-13-20)15-28-22(23(26)27)14-21(25)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h6-13,17,22H,1-5,14-15H2,(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.969 g/mol  logS: -8.0096  SlogP: 6.6135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501924  Sterimol/B1: 2.69898  Sterimol/B2: 4.264  Sterimol/B3: 4.81629
  Sterimol/B4: 7.23258  Sterimol/L: 20.9363 
 
 Surface and Volume Properties
  Accessible surface: 705.947  Positive charged surface: 408.185  Negative charged surface: 297.762  Volume: 396.75
  Hydrophobic surface: 576.706  Hydrophilic surface: 129.241
 
 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


MMs02125103
KEYORGANICS-ZINC04118430