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CHEMDIV-ZINC03055539

 MMsINC code: MMs00908767
Type: Neutral
Formula: C23H22FNO6S
SMILES:   S(=O)(=O)(Cc1ccccc1F)Cc1oc(cc1)C(=O)NC(C)c1cc2OCCOc2cc1
InChI:   InChI=1/C23H22FNO6S/c1-15(16-6-8-20-22(12-16)30-11-10-29-20)25-23(26)21-9-7-18(31-21)14-32(27,28)13-17-4-2-3-5-19(17)24/h2-9,12,15H,10-11,13-14H2,1H3,(H,25,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.494 g/mol  logS: -5.92782  SlogP: 4.4242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444991  Sterimol/B1: 3.01183  Sterimol/B2: 3.20924  Sterimol/B3: 3.96215
  Sterimol/B4: 9.24928  Sterimol/L: 19.2748 
 
 Surface and Volume Properties
  Accessible surface: 748.005  Positive charged surface: 451.455  Negative charged surface: 296.55  Volume: 403.25
  Hydrophobic surface: 618.252  Hydrophilic surface: 129.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.