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ENAMINE-ZINC03211620

 MMsINC code: MMs01307859
Type: Neutral
Formula: C34H32FNO3S
SMILES:   S(=O)(=O)(C1CCCCCC1)c1cc(NC(=O)\C(=C\c2ccc(F)cc2)\c2ccc(cc2)
-c2ccccc2)ccc1
InChI:   InChI=1/C34H32FNO3S/c35-29-21-15-25(16-22-29)23-33(28-19-17-27(18-20-28)26-9-4-3-5-10-26)34(37)36-30-11-8-14-32(24-30)40(38,39)31-12-6-1-2-7-13-31/h3-5,8-11,14-24,31H,1-2,6-7,12-13H2,(H,36,37)/b33-23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.698 g/mol  logS: -10.4866  SlogP: 8.1685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129178  Sterimol/B1: 2.29625  Sterimol/B2: 3.6754  Sterimol/B3: 5.86081
  Sterimol/B4: 13.3969  Sterimol/L: 18.8613 
 
 Surface and Volume Properties
  Accessible surface: 867.778  Positive charged surface: 470.893  Negative charged surface: 385.807  Volume: 527.125
  Hydrophobic surface: 804.859  Hydrophilic surface: 62.919
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.