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ENAMINE-ZINC03235345

 MMsINC code: MMs01321439
Type: Neutral
Formula: C25H22N2O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)Nc1c2c(ccc1)cccc2)c1cc(ccc1C)C
InChI:   InChI=1/C25H22N2O3S/c1-17-10-11-18(2)24(16-17)31(29,30)27-21-14-12-20(13-15-21)25(28)26-23-9-5-7-19-6-3-4-8-22(19)23/h3-16,27H,1-2H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.528 g/mol  logS: -7.52898  SlogP: 5.50974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757701  Sterimol/B1: 2.20139  Sterimol/B2: 3.55805  Sterimol/B3: 5.192
  Sterimol/B4: 8.50521  Sterimol/L: 17.8459 
 
 Surface and Volume Properties
  Accessible surface: 694.16  Positive charged surface: 361.307  Negative charged surface: 322.549  Volume: 403.5
  Hydrophobic surface: 590.728  Hydrophilic surface: 103.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.