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ENAMINE-ZINC05110960

 MMsINC code: MMs01587415
Type: Neutral
Formula: C19H18N2O3S2
SMILES:   s1c(ccc1C)C(OCc1nc(sc1)CC(=O)Nc1ccccc1C)=O
InChI:   InChI=1/C19H18N2O3S2/c1-12-5-3-4-6-15(12)21-17(22)9-18-20-14(11-25-18)10-24-19(23)16-8-7-13(2)26-16/h3-8,11H,9-10H2,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.496 g/mol  logS: -4.70087  SlogP: 4.62601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408392  Sterimol/B1: 2.71745  Sterimol/B2: 3.54432  Sterimol/B3: 5.084
  Sterimol/B4: 6.52767  Sterimol/L: 20.8444 
 
 Surface and Volume Properties
  Accessible surface: 671.578  Positive charged surface: 359.381  Negative charged surface: 312.198  Volume: 350.75
  Hydrophobic surface: 585.095  Hydrophilic surface: 86.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.