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ENAMINE-ZINC03250270

 MMsINC code: MMs01330267
Type: Neutral
Formula: C25H27N3O3S
SMILES:   S(CC(=O)N(C)C1CCCCC1)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C(=O)C
InChI:   InChI=1/C25H27N3O3S/c1-17(29)18-12-14-20(15-13-18)28-24(31)21-10-6-7-11-22(21)26-25(28)32-16-23(30)27(2)19-8-4-3-5-9-19/h6-7,10-15,19H,3-5,8-9,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.575 g/mol  logS: -6.80715  SlogP: 5.0614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551609  Sterimol/B1: 2.25632  Sterimol/B2: 2.85592  Sterimol/B3: 4.77778
  Sterimol/B4: 13.6838  Sterimol/L: 16.846 
 
 Surface and Volume Properties
  Accessible surface: 741.477  Positive charged surface: 474.784  Negative charged surface: 266.693  Volume: 431.25
  Hydrophobic surface: 616.584  Hydrophilic surface: 124.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.