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ENAMINE-ZINC03453824

 MMsINC code: MMs01452551
Type: Neutral
Formula: C23H34N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(OCC(=O)NC2CCCC(C)C2C)=O)c(cc1)C
InChI:   InChI=1/C23H34N2O5S/c1-16-8-7-9-21(18(16)3)24-22(26)15-30-23(27)20-14-19(11-10-17(20)2)31(28,29)25-12-5-4-6-13-25/h10-11,14,16,18,21H,4-9,12-13,15H2,1-3H3,(H,24,26)/t16-,18+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.6 g/mol  logS: -5.26894  SlogP: 3.26732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599425  Sterimol/B1: 2.11139  Sterimol/B2: 3.34509  Sterimol/B3: 5.45375
  Sterimol/B4: 10.6289  Sterimol/L: 19.5201 
 
 Surface and Volume Properties
  Accessible surface: 745.42  Positive charged surface: 508.919  Negative charged surface: 236.5  Volume: 429.375
  Hydrophobic surface: 598.069  Hydrophilic surface: 147.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.