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ENAMINE-ZINC03394543

 MMsINC code: MMs01415922
Type: Neutral
Formula: C25H29FN2O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NC(C)C1C3CC(C1)CC3)cccc2)c1ccccc1F
InChI:   InChI=1/C25H29FN2O3S/c1-16(21-13-17-10-11-19(21)12-17)27-25(29)23-14-18-6-2-3-7-20(18)15-28(23)32(30,31)24-9-5-4-8-22(24)26/h2-9,16-17,19,21,23H,10-15H2,1H3,(H,27,29)/t16-,17-,19+,21-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.582 g/mol  logS: -6.63252  SlogP: 4.14857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1021  Sterimol/B1: 3.52806  Sterimol/B2: 3.7328  Sterimol/B3: 5.11941
  Sterimol/B4: 8.11501  Sterimol/L: 16.6853 
 
 Surface and Volume Properties
  Accessible surface: 685.865  Positive charged surface: 437.459  Negative charged surface: 248.406  Volume: 418.375
  Hydrophobic surface: 617.238  Hydrophilic surface: 68.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.