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CHEMDIV-ZINC03022215

 MMsINC code: MMs00903107
Type: Neutral
Formula: C26H28FN3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccc(OC)cc1)c1cc(ccc1F)C(=O)Nc1ccc(cc1)
CC
InChI:   InChI=1/C26H28FN3O4S/c1-3-19-4-7-21(8-5-19)28-26(31)20-6-13-24(27)25(18-20)35(32,33)30-16-14-29(15-17-30)22-9-11-23(34-2)12-10-22/h4-13,18H,3,14-17H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.591 g/mol  logS: -6.47352  SlogP: 4.15987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238918  Sterimol/B1: 3.64613  Sterimol/B2: 3.73453  Sterimol/B3: 4.41876
  Sterimol/B4: 6.47648  Sterimol/L: 26.773 
 
 Surface and Volume Properties
  Accessible surface: 782.617  Positive charged surface: 493.565  Negative charged surface: 289.051  Volume: 455.5
  Hydrophobic surface: 648.112  Hydrophilic surface: 134.505
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.