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ENAMINE-ZINC01114745

 MMsINC code: MMs01238329
Type: Neutral
Formula: C27H21N5O3S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccc(cc2)C
)cc1
InChI:   InChI=1/C27H21N5O3S/c1-18-7-9-19(10-8-18)25-17-23(22-5-2-3-6-24(22)31-25)26(33)30-20-11-13-21(14-12-20)36(34,35)32-27-28-15-4-16-29-27/h2-17H,1H3,(H,30,33)(H,28,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.563 g/mol  logS: -7.97895  SlogP: 5.05332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230687  Sterimol/B1: 2.20785  Sterimol/B2: 3.55736  Sterimol/B3: 3.71229
  Sterimol/B4: 12.6338  Sterimol/L: 18.5418 
 
 Surface and Volume Properties
  Accessible surface: 771.73  Positive charged surface: 426.477  Negative charged surface: 334.906  Volume: 446.875
  Hydrophobic surface: 610.905  Hydrophilic surface: 160.825
 
 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: 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.