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PUBCHEM-ZINC03139628

 MMsINC code: MMs03000583
Type: Neutral
Formula: C34H24N2O4S
SMILES:   S(=O)(=O)(c1ccc(cc1)C(=O)Nc1c2c(ccc1)cccc2)c1ccc(cc1)C(=O)Nc
1c2c(ccc1)cccc2
InChI:   InChI=1/C34H24N2O4S/c37-33(35-31-13-5-9-23-7-1-3-11-29(23)31)25-15-19-27(20-16-25)41(39,40)28-21-17-26(18-22-28)34(38)36-32-14-6-10-24-8-2-4-12-30(24)32/h1-22H,(H,35,37)(H,36,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.642 g/mol  logS: -11.0452  SlogP: 7.3304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573313  Sterimol/B1: 2.77161  Sterimol/B2: 5.84145  Sterimol/B3: 6.53542
  Sterimol/B4: 6.80206  Sterimol/L: 24.0902 
 
 Surface and Volume Properties
  Accessible surface: 861.092  Positive charged surface: 401.565  Negative charged surface: 438.158  Volume: 513.625
  Hydrophobic surface: 741.557  Hydrophilic surface: 119.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.