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ENAMINE-ZINC03260797

 MMsINC code: MMs01336633
Type: Neutral
Formula: C23H23ClN2O3S
SMILES:   Clc1ccccc1-c1csc(NC(=O)CNc2c(cccc2C)C)c1C(OCC)=O
InChI:   InChI=1/C23H23ClN2O3S/c1-4-29-23(28)20-17(16-10-5-6-11-18(16)24)13-30-22(20)26-19(27)12-25-21-14(2)8-7-9-15(21)3/h5-11,13,25H,4,12H2,1-3H3,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.967 g/mol  logS: -7.33333  SlogP: 5.91264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421273  Sterimol/B1: 2.32677  Sterimol/B2: 3.46891  Sterimol/B3: 4.05104
  Sterimol/B4: 8.88017  Sterimol/L: 19.7693 
 
 Surface and Volume Properties
  Accessible surface: 713.666  Positive charged surface: 396.113  Negative charged surface: 317.554  Volume: 404.625
  Hydrophobic surface: 617.703  Hydrophilic surface: 95.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.