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PUBCHEM-ZINC00728975

 MMsINC code: MMs02733768
Type: Neutral
Formula: C30H29N3O4S
SMILES:   S(=O)(=O)(N(Cc1ccc(OCC)cc1)c1cc2ncn(c2cc1)-c1ccccc1OC)c1ccc(
cc1)C
InChI:   InChI=1/C30H29N3O4S/c1-4-37-25-14-11-23(12-15-25)20-33(38(34,35)26-16-9-22(2)10-17-26)24-13-18-28-27(19-24)31-21-32(28)29-7-5-6-8-30(29)36-3/h5-19,21H,4,20H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.645 g/mol  logS: -7.92966  SlogP: 6.40312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282345  Sterimol/B1: 2.38997  Sterimol/B2: 5.13161  Sterimol/B3: 6.21871
  Sterimol/B4: 11.5142  Sterimol/L: 15.8973 
 
 Surface and Volume Properties
  Accessible surface: 806.735  Positive charged surface: 509.444  Negative charged surface: 297.291  Volume: 499.125
  Hydrophobic surface: 681.225  Hydrophilic surface: 125.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.