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ENAMINE-ZINC03490911

 MMsINC code: MMs01471209
Type: Neutral
Formula: C19H20N4O2S2
SMILES:   s1c(nnc1SCC(=O)NCc1ccc(OC)cc1)NCc1ccccc1
InChI:   InChI=1/C19H20N4O2S2/c1-25-16-9-7-15(8-10-16)11-20-17(24)13-26-19-23-22-18(27-19)21-12-14-5-3-2-4-6-14/h2-10H,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)=59.6098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.527 g/mol  logS: -6.50144  SlogP: 4.1001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260633  Sterimol/B1: 2.17958  Sterimol/B2: 3.31682  Sterimol/B3: 4.2869
  Sterimol/B4: 7.66267  Sterimol/L: 24.2083 
 
 Surface and Volume Properties
  Accessible surface: 716.617  Positive charged surface: 424.103  Negative charged surface: 292.515  Volume: 370.25
  Hydrophobic surface: 543.14  Hydrophilic surface: 173.477
 
 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.