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IBS-ZINC02377066

 MMsINC code: MMs01847360
Type: Neutral
Formula: C30H26N2O5S
SMILES:   S(Oc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)Nc1ccc(cc1)C)(=O)(=O
)c1ccc(cc1)C
InChI:   InChI=1/C30H26N2O5S/c1-21-8-14-25(15-9-21)31-30(34)28(32-29(33)24-6-4-3-5-7-24)20-23-12-16-26(17-13-23)37-38(35,36)27-18-10-22(2)11-19-27/h3-20H,1-2H3,(H,31,34)(H,32,33)/b28-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.613 g/mol  logS: -8.91188  SlogP: 5.48074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103405  Sterimol/B1: 3.88245  Sterimol/B2: 6.10729  Sterimol/B3: 6.68739
  Sterimol/B4: 6.86256  Sterimol/L: 19.9824 
 
 Surface and Volume Properties
  Accessible surface: 819.992  Positive charged surface: 429.554  Negative charged surface: 390.438  Volume: 485.875
  Hydrophobic surface: 693.175  Hydrophilic surface: 126.817
 
 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.