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ENAMINE-ZINC03238910

 MMsINC code: MMs01323582
Type: Neutral
Formula: C23H27N3O4S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)NCCCN1CCCC1=O
InChI:   InChI=1/C23H27N3O4S/c1-17-15-18-7-2-3-10-21(18)26(17)31(29,30)20-9-4-8-19(16-20)23(28)24-12-6-14-25-13-5-11-22(25)27/h2-4,7-10,16-17H,5-6,11-15H2,1H3,(H,24,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.552 g/mol  logS: -4.28039  SlogP: 2.56877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587351  Sterimol/B1: 2.50078  Sterimol/B2: 4.22951  Sterimol/B3: 4.84322
  Sterimol/B4: 7.21361  Sterimol/L: 20.7499 
 
 Surface and Volume Properties
  Accessible surface: 721.392  Positive charged surface: 451.557  Negative charged surface: 269.835  Volume: 411.625
  Hydrophobic surface: 573.988  Hydrophilic surface: 147.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.