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CHEMDIV-ZINC03029957

 MMsINC code: MMs00905069
Type: Neutral
Formula: C24H28FNO3S
SMILES:   S(CC(=O)NCc1ccc(F)cc1)C1CC2(Oc3c1cc(OCC)cc3)CCCC2
InChI:   InChI=1/C24H28FNO3S/c1-2-28-19-9-10-21-20(13-19)22(14-24(29-21)11-3-4-12-24)30-16-23(27)26-15-17-5-7-18(25)8-6-17/h5-10,13,22H,2-4,11-12,14-16H2,1H3,(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.556 g/mol  logS: -6.32027  SlogP: 5.7723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046512  Sterimol/B1: 2.06531  Sterimol/B2: 3.42867  Sterimol/B3: 4.01239
  Sterimol/B4: 12.3293  Sterimol/L: 20.0443 
 
 Surface and Volume Properties
  Accessible surface: 744.078  Positive charged surface: 483.21  Negative charged surface: 260.868  Volume: 411
  Hydrophobic surface: 637.854  Hydrophilic surface: 106.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.