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ENAMINE-ZINC03314189

 MMsINC code: MMs01365869
Type: Neutral
Formula: C26H23N3O5S
SMILES:   s1cccc1C(Oc1ccc(cc1OC)\C=C(\C(=O)Nc1ccc(N2CCOCC2)cc1)/C#N)=O
InChI:   InChI=1/C26H23N3O5S/c1-32-23-16-18(4-9-22(23)34-26(31)24-3-2-14-35-24)15-19(17-27)25(30)28-20-5-7-21(8-6-20)29-10-12-33-13-11-29/h2-9,14-16H,10-13H2,1H3,(H,28,30)/b19-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.552 g/mol  logS: -6.43765  SlogP: 4.35818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144468  Sterimol/B1: 2.20068  Sterimol/B2: 3.86236  Sterimol/B3: 3.89356
  Sterimol/B4: 7.59911  Sterimol/L: 25.6767 
 
 Surface and Volume Properties
  Accessible surface: 805.465  Positive charged surface: 486.711  Negative charged surface: 318.754  Volume: 446.875
  Hydrophobic surface: 651.531  Hydrophilic surface: 153.934
 
 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.