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PUBCHEM-ZINC01061793

 MMsINC code: MMs02762674
Type: Neutral
Formula: C29H31N3O7S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2c1cc
(OC)c(OC)c2
InChI:   InChI=1/C29H31N3O7S/c1-32(2)40(34,35)21-9-7-18(8-10-21)29(33)31-23-17-28(39-6)26(37-4)15-20(23)13-24-22-16-27(38-5)25(36-3)14-19(22)11-12-30-24/h7-12,14-17H,13H2,1-6H3,(H,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 565.647 g/mol  logS: -6.04554  SlogP: 4.36257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833751  Sterimol/B1: 3.07953  Sterimol/B2: 4.7082  Sterimol/B3: 5.13918
  Sterimol/B4: 10.6255  Sterimol/L: 18.8924 
 
 Surface and Volume Properties
  Accessible surface: 820.304  Positive charged surface: 615.413  Negative charged surface: 195.758  Volume: 517
  Hydrophobic surface: 702.792  Hydrophilic surface: 117.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.