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CHEMDIV-ZINC03025190

 MMsINC code: MMs00904211
Type: Neutral
Formula: C25H25F2N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1F)c1cc(C(=O)Nc2ccc(OCC)cc2)c(F)c
c1
InChI:   InChI=1/C25H25F2N3O4S/c1-2-34-19-9-7-18(8-10-19)28-25(31)21-17-20(11-12-22(21)26)35(32,33)30-15-13-29(14-16-30)24-6-4-3-5-23(24)27/h3-12,17H,2,13-16H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.554 g/mol  logS: -6.10657  SlogP: 4.1267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099715  Sterimol/B1: 4.37497  Sterimol/B2: 4.99049  Sterimol/B3: 5.22967
  Sterimol/B4: 8.03676  Sterimol/L: 18.7798 
 
 Surface and Volume Properties
  Accessible surface: 770.807  Positive charged surface: 449.463  Negative charged surface: 321.344  Volume: 442.875
  Hydrophobic surface: 639.33  Hydrophilic surface: 131.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.