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PUBCHEM-ZINC04422373

 MMsINC code: MMs03120791
Type: Neutral
Formula: C25H31NO3S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)CCCC)C1c1ccccc1)C(OCC(C)C)=O
InChI:   InChI=1/C25H31NO3S/c1-4-5-9-19-12-14-20(15-13-19)23(27)26-22(25(28)29-16-18(2)3)17-30-24(26)21-10-7-6-8-11-21/h6-8,10-15,18,22,24H,4-5,9,16-17H2,1-3H3/t22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.593 g/mol  logS: -7.37287  SlogP: 5.58027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783894  Sterimol/B1: 2.45589  Sterimol/B2: 3.53901  Sterimol/B3: 5.53878
  Sterimol/B4: 8.83888  Sterimol/L: 20.1372 
 
 Surface and Volume Properties
  Accessible surface: 727.389  Positive charged surface: 485.785  Negative charged surface: 241.603  Volume: 424.75
  Hydrophobic surface: 587.107  Hydrophilic surface: 140.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.