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ENAMINE-ZINC03614874

 MMsINC code: MMs01524951
Type: Neutral
Formula: C18H20ClNO2S
SMILES:   Clc1ccc(SCCCC(=O)NCc2ccccc2OC)cc1
InChI:   InChI=1/C18H20ClNO2S/c1-22-17-6-3-2-5-14(17)13-20-18(21)7-4-12-23-16-10-8-15(19)9-11-16/h2-3,5-6,8-11H,4,7,12-13H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.882 g/mol  logS: -5.21511  SlogP: 4.8037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534328  Sterimol/B1: 2.0422  Sterimol/B2: 2.23501  Sterimol/B3: 5.12928
  Sterimol/B4: 6.72206  Sterimol/L: 20.2096 
 
 Surface and Volume Properties
  Accessible surface: 650.657  Positive charged surface: 379.798  Negative charged surface: 270.859  Volume: 333.375
  Hydrophobic surface: 561.925  Hydrophilic surface: 88.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.