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ENAMINE-ZINC03294066

 MMsINC code: MMs01354897
Type: Neutral
Formula: C23H30N2O3S
SMILES:   S(=O)(=O)(N(CCC(C)C)CC(=O)Nc1ccc(cc1C)C)\C=C\c1ccccc1
InChI:   InChI=1/C23H30N2O3S/c1-18(2)12-14-25(29(27,28)15-13-21-8-6-5-7-9-21)17-23(26)24-22-11-10-19(3)16-20(22)4/h5-11,13,15-16,18H,12,14,17H2,1-4H3,(H,24,26)/b15-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.57 g/mol  logS: -5.70529  SlogP: 4.59074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158694  Sterimol/B1: 2.64173  Sterimol/B2: 4.22955  Sterimol/B3: 6.94527
  Sterimol/B4: 10.2728  Sterimol/L: 16.8385 
 
 Surface and Volume Properties
  Accessible surface: 738.076  Positive charged surface: 443.919  Negative charged surface: 294.157  Volume: 415.375
  Hydrophobic surface: 621.032  Hydrophilic surface: 117.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.