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PUBCHEM-ZINC02752980

 MMsINC code: MMs02917085
Type: Neutral
Formula: C28H23N5O3S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccc(cc2C)
C)cc1
InChI:   InChI=1/C28H23N5O3S/c1-18-8-13-22(19(2)16-18)26-17-24(23-6-3-4-7-25(23)32-26)27(34)31-20-9-11-21(12-10-20)37(35,36)33-28-29-14-5-15-30-28/h3-17H,1-2H3,(H,31,34)(H,29,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.59 g/mol  logS: -8.45287  SlogP: 5.36174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378073  Sterimol/B1: 2.14493  Sterimol/B2: 3.36102  Sterimol/B3: 4.38342
  Sterimol/B4: 12.6357  Sterimol/L: 18.3808 
 
 Surface and Volume Properties
  Accessible surface: 791.52  Positive charged surface: 451.862  Negative charged surface: 330.962  Volume: 463.25
  Hydrophobic surface: 639.337  Hydrophilic surface: 152.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.