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ENAMINE-ZINC03257023

 MMsINC code: MMs01334109
Type: Neutral
Formula: C24H30N2O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)N1CC(CC(C1)C)C)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C24H30N2O3S/c1-17-8-10-22(11-9-17)30(28,29)26-16-21-7-5-4-6-20(21)13-23(26)24(27)25-14-18(2)12-19(3)15-25/h4-11,18-19,23H,12-16H2,1-3H3/t18-,19+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.581 g/mol  logS: -4.9484  SlogP: 3.88149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142253  Sterimol/B1: 2.15557  Sterimol/B2: 4.72476  Sterimol/B3: 4.80249
  Sterimol/B4: 9.03584  Sterimol/L: 15.447 
 
 Surface and Volume Properties
  Accessible surface: 620.528  Positive charged surface: 384.565  Negative charged surface: 235.963  Volume: 409.125
  Hydrophobic surface: 522.95  Hydrophilic surface: 97.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.