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PUBCHEM-ZINC02739306

 MMsINC code: MMs02914172
Type: Neutral
Formula: C28H23N5O3S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccccc2
C)cc1
InChI:   InChI=1/C28H23N5O3S/c1-18-7-3-4-8-22(18)26-17-24(23-9-5-6-10-25(23)32-26)27(34)31-20-11-13-21(14-12-20)37(35,36)33-28-29-16-15-19(2)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)=89.7797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.59 g/mol  logS: -8.29234  SlogP: 5.36174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497274  Sterimol/B1: 2.7466  Sterimol/B2: 5.77633  Sterimol/B3: 5.77705
  Sterimol/B4: 8.34308  Sterimol/L: 19.0554 
 
 Surface and Volume Properties
  Accessible surface: 794.486  Positive charged surface: 441.196  Negative charged surface: 344.721  Volume: 464.625
  Hydrophobic surface: 647.362  Hydrophilic surface: 147.124
 
 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.