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ENAMINE-ZINC03332266

 MMsINC code: MMs01377488
Type: Neutral
Formula: C25H26N2O4S
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1ccc(OCC(=O)N2c3c(CC2C)cccc3)cc1
InChI:   InChI=1/C25H26N2O4S/c1-3-26(21-10-5-4-6-11-21)32(29,30)23-15-13-22(14-16-23)31-18-25(28)27-19(2)17-20-9-7-8-12-24(20)27/h4-16,19H,3,17-18H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.559 g/mol  logS: -5.90141  SlogP: 4.25837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432356  Sterimol/B1: 2.34982  Sterimol/B2: 3.54893  Sterimol/B3: 5.55809
  Sterimol/B4: 6.90893  Sterimol/L: 19.6078 
 
 Surface and Volume Properties
  Accessible surface: 710.931  Positive charged surface: 402.102  Negative charged surface: 308.829  Volume: 424.5
  Hydrophobic surface: 576.968  Hydrophilic surface: 133.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.