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IBS-ZINC01746866

 MMsINC code: MMs01772390
Type: Neutral
Formula: C29H24N2O5S
SMILES:   S(Oc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)Nc1ccccc1)(=O)(=O)c1
ccc(cc1)C
InChI:   InChI=1/C29H24N2O5S/c1-21-12-18-26(19-13-21)37(34,35)36-25-16-14-22(15-17-25)20-27(29(33)30-24-10-6-3-7-11-24)31-28(32)23-8-4-2-5-9-23/h2-20H,1H3,(H,30,33)(H,31,32)/b27-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.586 g/mol  logS: -8.43796  SlogP: 5.17232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674237  Sterimol/B1: 2.33113  Sterimol/B2: 2.3809  Sterimol/B3: 5.46687
  Sterimol/B4: 12.0454  Sterimol/L: 19.6301 
 
 Surface and Volume Properties
  Accessible surface: 791.653  Positive charged surface: 406.283  Negative charged surface: 385.37  Volume: 469.625
  Hydrophobic surface: 664.94  Hydrophilic surface: 126.713
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.