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ENAMINE-ZINC03221457

 MMsINC code: MMs01313632
Type: Neutral
Formula: C19H19ClN2OS2
SMILES:   Clc1cc2nc(sc2cc1)SCC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C19H19ClN2OS2/c1-13(7-8-14-5-3-2-4-6-14)21-18(23)12-24-19-22-16-11-15(20)9-10-17(16)25-19/h2-6,9-11,13H,7-8,12H2,1H3,(H,21,23)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=54.4491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.959 g/mol  logS: -6.95834  SlogP: 5.17927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323751  Sterimol/B1: 2.16776  Sterimol/B2: 2.4993  Sterimol/B3: 4.37202
  Sterimol/B4: 8.48272  Sterimol/L: 21.4351 
 
 Surface and Volume Properties
  Accessible surface: 674.902  Positive charged surface: 333.522  Negative charged surface: 341.38  Volume: 357.75
  Hydrophobic surface: 544.686  Hydrophilic surface: 130.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.