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CHEMDIV-ZINC03022971

 MMsINC code: MMs00903417
Type: Neutral
Formula: C25H25F2N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccc(OC)cc1)c1cc(ccc1F)C(=O)Nc1cc(F)c(c
c1)C
InChI:   InChI=1/C25H25F2N3O4S/c1-17-3-5-19(16-23(17)27)28-25(31)18-4-10-22(26)24(15-18)35(32,33)30-13-11-29(12-14-30)20-6-8-21(34-2)9-7-20/h3-10,15-16H,11-14H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.554 g/mol  logS: -5.93983  SlogP: 4.04502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176061  Sterimol/B1: 2.72372  Sterimol/B2: 3.27613  Sterimol/B3: 3.95866
  Sterimol/B4: 7.56499  Sterimol/L: 25.4685 
 
 Surface and Volume Properties
  Accessible surface: 771.479  Positive charged surface: 465.707  Negative charged surface: 305.772  Volume: 438.625
  Hydrophobic surface: 658.834  Hydrophilic surface: 112.645
 
 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.