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ENAMINE-ZINC06879252

 MMsINC code: MMs01708280
Type: Neutral
Formula: C19H19N3O2S2
SMILES:   s1c2CCCc2c2c1ncnc2SC(C(=O)Nc1ccccc1OC)C
InChI:   InChI=1/C19H19N3O2S2/c1-11(17(23)22-13-7-3-4-8-14(13)24-2)25-18-16-12-6-5-9-15(12)26-19(16)21-10-20-18/h3-4,7-8,10-11H,5-6,9H2,1-2H3,(H,22,23)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -6.83294  SlogP: 4.30784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807994  Sterimol/B1: 2.31512  Sterimol/B2: 4.23956  Sterimol/B3: 6.32677
  Sterimol/B4: 6.85318  Sterimol/L: 16.7905 
 
 Surface and Volume Properties
  Accessible surface: 637.702  Positive charged surface: 424.913  Negative charged surface: 207.209  Volume: 350.125
  Hydrophobic surface: 502.781  Hydrophilic surface: 134.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.