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ENAMINE-ZINC03404553

 MMsINC code: MMs01421879
Type: Neutral
Formula: C27H21N3O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CC(=O)Nc1c2c(nccc2)ccc1)c1cc2c(cc1)cccc
2
InChI:   InChI=1/C27H21N3O3S/c31-27(29-26-9-3-8-25-24(26)7-4-16-28-25)17-19-10-13-22(14-11-19)30-34(32,33)23-15-12-20-5-1-2-6-21(20)18-23/h1-16,18,30H,17H2,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.549 g/mol  logS: -7.5446  SlogP: 5.36997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437291  Sterimol/B1: 2.45849  Sterimol/B2: 3.49411  Sterimol/B3: 4.1114
  Sterimol/B4: 9.13589  Sterimol/L: 19.789 
 
 Surface and Volume Properties
  Accessible surface: 737.607  Positive charged surface: 411.442  Negative charged surface: 311.432  Volume: 426.375
  Hydrophobic surface: 604.262  Hydrophilic surface: 133.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.