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PUBCHEM-ZINC02979845

 MMsINC code: MMs02972731
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)=67.6551 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: 0.00377896  Sterimol/B1: 2.37449  Sterimol/B2: 2.37722  Sterimol/B3: 2.74182
  Sterimol/B4: 7.08459  Sterimol/L: 21.1866 
 
 Surface and Volume Properties
  Accessible surface: 636.136  Positive charged surface: 342.292  Negative charged surface: 293.844  Volume: 328.875
  Hydrophobic surface: 538.7  Hydrophilic surface: 97.436
 
 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.