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ENAMINE-ZINC03606653

 MMsINC code: MMs01522695
Type: Neutral
Formula: C24H32N2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccccc1OC)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C24H32N2O4S/c1-16-14-17(2)19(4)23(18(16)3)31(28,29)26-12-10-20(11-13-26)24(27)25-15-21-8-6-7-9-22(21)30-5/h6-9,14,20H,10-13,15H2,1-5H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.596 g/mol  logS: -4.86693  SlogP: 3.91238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123922  Sterimol/B1: 2.33925  Sterimol/B2: 5.47561  Sterimol/B3: 5.69904
  Sterimol/B4: 7.47383  Sterimol/L: 18.0324 
 
 Surface and Volume Properties
  Accessible surface: 707.35  Positive charged surface: 469.206  Negative charged surface: 238.144  Volume: 427.875
  Hydrophobic surface: 617.667  Hydrophilic surface: 89.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.