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ENAMINE-ZINC05263723

MMsINC code: MMs01604870

Type: Neutral
Formula: C20H19N3OS
SMILES:   S(CC(=O)N1CCc2c1cccc2)c1ncc(n1C)-c1ccccc1
InChI:   InChI=1/C20H19N3OS/c1-22-18(15-7-3-2-4-8-15)13-21-20(22)25-14-19(24)23-12-11-16-9-5-6-10-17(16)23/h2-10,13H,11-12,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.9823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.458 g/mol  logS: -5.97574  SlogP: 4.12767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00864807  Sterimol/B1: 2.3582  Sterimol/B2: 2.39227  Sterimol/B3: 2.58451
  Sterimol/B4: 7.71576  Sterimol/L: 18.4581 
 
 Surface and Volume Properties
  Accessible surface: 607.195  Positive charged surface: 382.029  Negative charged surface: 225.167  Volume: 338.375
  Hydrophobic surface: 524.334  Hydrophilic surface: 82.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.