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PUBCHEM-ZINC06626238

 MMsINC code: MMs03828334
Type: Neutral
Formula: C18H18ClNO2S
SMILES:   Clc1ccc(SCCNC(=O)\C=C/c2ccc(OC)cc2)cc1
InChI:   InChI=1/C18H18ClNO2S/c1-22-16-7-2-14(3-8-16)4-11-18(21)20-12-13-23-17-9-5-15(19)6-10-17/h2-11H,12-13H2,1H3,(H,20,21)/b11-4-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.866 g/mol  logS: -5.63724  SlogP: 4.2703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217189  Sterimol/B1: 2.32986  Sterimol/B2: 2.55124  Sterimol/B3: 3.41395
  Sterimol/B4: 8.29118  Sterimol/L: 19.4535 
 
 Surface and Volume Properties
  Accessible surface: 627.172  Positive charged surface: 353.448  Negative charged surface: 273.723  Volume: 326.25
  Hydrophobic surface: 549.805  Hydrophilic surface: 77.367
 
 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.