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ENAMINE-ZINC03340154

 MMsINC code: MMs01382647
Type: Neutral
Formula: C30H24N2O5S
SMILES:   S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C(OCC(=O)c1c2c(n(C)c1-c1ccccc1
)cccc2)=O
InChI:   InChI=1/C30H24N2O5S/c1-32-26-15-9-8-14-25(26)28(29(32)21-10-4-2-5-11-21)27(33)20-37-30(34)22-16-18-24(19-17-22)38(35,36)31-23-12-6-3-7-13-23/h2-19,31H,20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.597 g/mol  logS: -8.10679  SlogP: 6.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519122  Sterimol/B1: 4.4017  Sterimol/B2: 4.56042  Sterimol/B3: 6.69252
  Sterimol/B4: 7.11478  Sterimol/L: 20.4129 
 
 Surface and Volume Properties
  Accessible surface: 801.161  Positive charged surface: 439.497  Negative charged surface: 356.706  Volume: 483.375
  Hydrophobic surface: 660.569  Hydrophilic surface: 140.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.