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ENAMINE-ZINC03221456

 MMsINC code: MMs01313631
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-/m0/s1

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Potential Energy
Epot(MMFF94)=54.5091 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: 0.0324146  Sterimol/B1: 2.16817  Sterimol/B2: 2.49933  Sterimol/B3: 4.37978
  Sterimol/B4: 8.48193  Sterimol/L: 21.4342 
 
 Surface and Volume Properties
  Accessible surface: 668.129  Positive charged surface: 331.731  Negative charged surface: 336.398  Volume: 357.375
  Hydrophobic surface: 539.188  Hydrophilic surface: 128.941
 
 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.