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ENAMINE-ZINC03555935

 MMsINC code: MMs01506322
Type: Neutral
Formula: C19H20N4O2S2
SMILES:   s1c(nnc1SCC(=O)NCCc1ccccc1)Nc1cc(OC)ccc1
InChI:   InChI=1/C19H20N4O2S2/c1-25-16-9-5-8-15(12-16)21-18-22-23-19(27-18)26-13-17(24)20-11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,20,24)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.527 g/mol  logS: -6.61887  SlogP: 3.74127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186764  Sterimol/B1: 2.42971  Sterimol/B2: 3.2831  Sterimol/B3: 3.91548
  Sterimol/B4: 9.06107  Sterimol/L: 22.9608 
 
 Surface and Volume Properties
  Accessible surface: 707.884  Positive charged surface: 421.421  Negative charged surface: 286.462  Volume: 368.5
  Hydrophobic surface: 544.306  Hydrophilic surface: 163.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.