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ENAMINE-ZINC03423369

MMsINC code: MMs01433106

Type: Neutral
Formula: C19H19ClN2OS2
SMILES:   Clc1cc2nc(sc2cc1)SCC(=O)N(Cc1ccccc1)C(C)C
InChI:   InChI=1/C19H19ClN2OS2/c1-13(2)22(11-14-6-4-3-5-7-14)18(23)12-24-19-21-16-10-15(20)8-9-17(16)25-19/h3-10,13H,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.1079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.959 g/mol  logS: -6.91632  SlogP: 5.7454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616208  Sterimol/B1: 2.47734  Sterimol/B2: 3.60502  Sterimol/B3: 5.02508
  Sterimol/B4: 7.0865  Sterimol/L: 18.9403 
 
 Surface and Volume Properties
  Accessible surface: 630.249  Positive charged surface: 306.193  Negative charged surface: 324.055  Volume: 356.25
  Hydrophobic surface: 498.029  Hydrophilic surface: 132.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.