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ANALYTICONDISCOVERY-ZINC04277802

 MMsINC code: MMs00035335
Type: Neutral
Formula: C29H30FN3O7S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)C(=O)c1cc(F
)ccc1)c1ccccc1
InChI:   InChI=1/C29H30FN3O7S/c1-39-23-13-11-20(12-14-23)17-25(29(36)40-2)31-27(34)26-19-32(28(35)21-7-6-8-22(30)18-21)15-16-33(26)41(37,38)24-9-4-3-5-10-24/h3-14,18,25-26H,15-17,19H2,1-2H3,(H,31,34)/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 583.637 g/mol  logS: -6.03723  SlogP: 2.25007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296049  Sterimol/B1: 3.30513  Sterimol/B2: 6.37955  Sterimol/B3: 8.0549
  Sterimol/B4: 8.19574  Sterimol/L: 17.5446 
 
 Surface and Volume Properties
  Accessible surface: 830.178  Positive charged surface: 532.265  Negative charged surface: 297.913  Volume: 514
  Hydrophobic surface: 731.119  Hydrophilic surface: 99.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.