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PUBCHEM-ZINC02746911

 MMsINC code: MMs02915653
Type: Neutral
Formula: C28H23N5O3S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2cc(ccc
2)C)cc1
InChI:   InChI=1/C28H23N5O3S/c1-18-6-5-7-20(16-18)26-17-24(23-8-3-4-9-25(23)32-26)27(34)31-21-10-12-22(13-11-21)37(35,36)33-28-29-15-14-19(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)=87.7023 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: 0.040152  Sterimol/B1: 3.19933  Sterimol/B2: 4.10497  Sterimol/B3: 4.59665
  Sterimol/B4: 10.7601  Sterimol/L: 19.9062 
 
 Surface and Volume Properties
  Accessible surface: 811.363  Positive charged surface: 443.514  Negative charged surface: 357.679  Volume: 464.25
  Hydrophobic surface: 657.362  Hydrophilic surface: 154.001
 
 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.