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OTAVA-ZINC00940844

 MMsINC code: MMs02556735
Type: Neutral
Formula: C24H20N2O5S
SMILES:   s1cc(-c2ccc(OC)cc2)c(C(OCC)=O)c1NC(=O)\C(=C/c1ccc(O)cc1)\C#N
InChI:   InChI=1/C24H20N2O5S/c1-3-31-24(29)21-20(16-6-10-19(30-2)11-7-16)14-32-23(21)26-22(28)17(13-25)12-15-4-8-18(27)9-5-15/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)=124.263 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: 0.032006  Sterimol/B1: 2.49334  Sterimol/B2: 2.50084  Sterimol/B3: 4.67647
  Sterimol/B4: 9.09628  Sterimol/L: 22.2585 
 
 Surface and Volume Properties
  Accessible surface: 738.97  Positive charged surface: 427.439  Negative charged surface: 311.531  Volume: 409.375
  Hydrophobic surface: 547.444  Hydrophilic surface: 191.526
 
 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.