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ENAMINE-ZINC05795052

 MMsINC code: MMs01639604
Type: Neutral
Formula: C21H23N3O2S
SMILES:   S(CC(=O)N(Cc1ccccc1C)C)c1oc(nn1)-c1cc(cc(c1)C)C
InChI:   InChI=1/C21H23N3O2S/c1-14-9-15(2)11-18(10-14)20-22-23-21(26-20)27-13-19(25)24(4)12-17-8-6-5-7-16(17)3/h5-11H,12-13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -8.23129  SlogP: 4.67896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463771  Sterimol/B1: 2.4127  Sterimol/B2: 4.19819  Sterimol/B3: 5.1933
  Sterimol/B4: 6.08317  Sterimol/L: 20.5986 
 
 Surface and Volume Properties
  Accessible surface: 689.31  Positive charged surface: 404.467  Negative charged surface: 284.842  Volume: 371.25
  Hydrophobic surface: 552.348  Hydrophilic surface: 136.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.