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ENAMINE-ZINC01050624

MMsINC code: MMs01237705

Type: Neutral
Formula: C21H23N3O3S
SMILES:   S1\C(\NC(c2ccc(OCC)cc2)=C1C)=N/N=C/c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H23N3O3S/c1-5-27-17-9-7-16(8-10-17)20-14(2)28-21(23-20)24-22-13-15-6-11-18(25-3)19(12-15)26-4/h6-13H,5H2,1-4H3,(H,23,24)/b22-13+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -5.35652  SlogP: 4.5175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017616  Sterimol/B1: 2.57179  Sterimol/B2: 2.7942  Sterimol/B3: 3.44732
  Sterimol/B4: 10.6396  Sterimol/L: 20.0168 
 
 Surface and Volume Properties
  Accessible surface: 718.706  Positive charged surface: 489.675  Negative charged surface: 229.031  Volume: 383
  Hydrophobic surface: 566.115  Hydrophilic surface: 152.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.