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ENAMINE-ZINC03209608

 MMsINC code: MMs01307176
Type: Neutral
Formula: C22H27N3O4S2
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C
InChI:   InChI=1/C22H27N3O4S2/c1-14-5-10-17-18(13-14)30-22(19(17)20(23)26)24-21(27)15-6-8-16(9-7-15)31(28,29)25-11-3-2-4-12-25/h6-9,14H,2-5,10-13H2,1H3,(H2,23,26)(H,24,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.607 g/mol  logS: -5.84374  SlogP: 3.39864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348074  Sterimol/B1: 3.1211  Sterimol/B2: 3.1722  Sterimol/B3: 5.10171
  Sterimol/B4: 6.60936  Sterimol/L: 21.6996 
 
 Surface and Volume Properties
  Accessible surface: 720.919  Positive charged surface: 467.455  Negative charged surface: 253.464  Volume: 414.25
  Hydrophobic surface: 524.911  Hydrophilic surface: 196.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.