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IBS-ZINC00940847

 MMsINC code: MMs01758434
Type: Neutral
Formula: C24H20N2O5S
SMILES:   s1cc(-c2ccc(OC)cc2)c(C(OCC)=O)c1NC(=O)\C(=C/c1ccccc1O)\C#N
InChI:   InChI=1/C24H20N2O5S/c1-3-31-24(29)21-19(15-8-10-18(30-2)11-9-15)14-32-23(21)26-22(28)17(13-25)12-16-6-4-5-7-20(16)27/h4-12,14,27H,3H2,1-2H3,(H,26,28)/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.499 g/mol  logS: -7.03641  SlogP: 4.85168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337751  Sterimol/B1: 2.49281  Sterimol/B2: 2.5428  Sterimol/B3: 4.66424
  Sterimol/B4: 9.12191  Sterimol/L: 21.6425 
 
 Surface and Volume Properties
  Accessible surface: 734.441  Positive charged surface: 425.658  Negative charged surface: 308.783  Volume: 410.5
  Hydrophobic surface: 549.453  Hydrophilic surface: 184.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.