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ENAMINE-ZINC03365728

 MMsINC code: MMs01398422
Type: Neutral
Formula: C24H22F3NO6S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(OCC1=CC(Oc2c1ccc(c2)C)=O)=O)c1ccccc1C(
F)(F)F
InChI:   InChI=1/C24H22F3NO6S/c1-15-6-7-18-17(13-22(29)34-20(18)12-15)14-33-23(30)16-8-10-28(11-9-16)35(31,32)21-5-3-2-4-19(21)24(25,26)27/h2-7,12-13,16H,8-11,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.501 g/mol  logS: -6.73599  SlogP: 4.27182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301176  Sterimol/B1: 3.48192  Sterimol/B2: 3.8846  Sterimol/B3: 3.89849
  Sterimol/B4: 6.22073  Sterimol/L: 22.6851 
 
 Surface and Volume Properties
  Accessible surface: 734.756  Positive charged surface: 376.875  Negative charged surface: 357.881  Volume: 421.75
  Hydrophobic surface: 512.223  Hydrophilic surface: 222.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.