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PUBCHEM-ZINC02993894

 MMsINC code: MMs02976814
Type: Neutral
Formula: C21H18ClNO2S3
SMILES:   Clc1ccc(SCCOc2ccc(cc2)\C=C/2\SC(=S)N(CC=C)C\2=O)cc1
InChI:   InChI=1/C21H18ClNO2S3/c1-2-11-23-20(24)19(28-21(23)26)14-15-3-7-17(8-4-15)25-12-13-27-18-9-5-16(22)6-10-18/h2-10,14H,1,11-13H2/b19-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.031 g/mol  logS: -8.33459  SlogP: 5.8983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117299  Sterimol/B1: 2.41441  Sterimol/B2: 3.93596  Sterimol/B3: 3.98575
  Sterimol/B4: 6.93921  Sterimol/L: 24.2901 
 
 Surface and Volume Properties
  Accessible surface: 724.343  Positive charged surface: 328.664  Negative charged surface: 395.678  Volume: 396.625
  Hydrophobic surface: 504.844  Hydrophilic surface: 219.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.