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CHEMSTAR-ZINC04514927

 MMsINC code: MMs01114114
Type: Neutral
Formula: C22H19ClN2O2S
SMILES:   Clc1ccc(SCCC(=O)N\N=C\c2ccc(Oc3ccccc3)cc2)cc1
InChI:   InChI=1/C22H19ClN2O2S/c23-18-8-12-21(13-9-18)28-15-14-22(26)25-24-16-17-6-10-20(11-7-17)27-19-4-2-1-3-5-19/h1-13,16H,14-15H2,(H,25,26)/b24-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.925 g/mol  logS: -6.98491  SlogP: 5.7648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022756  Sterimol/B1: 2.78659  Sterimol/B2: 3.52124  Sterimol/B3: 4.79222
  Sterimol/B4: 6.78215  Sterimol/L: 23.5706 
 
 Surface and Volume Properties
  Accessible surface: 721.113  Positive charged surface: 372.434  Negative charged surface: 348.679  Volume: 383
  Hydrophobic surface: 607.683  Hydrophilic surface: 113.43
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.