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ENAMINE-ZINC03545461

 MMsINC code: MMs01500571
Type: Neutral
Formula: C25H23FN2O5S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(OCC(=O)NC(C)c1ccc(F)cc1)
=O
InChI:   InChI=1/C25H23FN2O5S/c1-17(18-9-11-21(26)12-10-18)27-24(29)16-33-25(30)20-6-4-7-22(15-20)34(31,32)28-14-13-19-5-2-3-8-23(19)28/h2-12,15,17H,13-14,16H2,1H3,(H,27,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.532 g/mol  logS: -6.25056  SlogP: 3.70677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449232  Sterimol/B1: 1.969  Sterimol/B2: 4.40951  Sterimol/B3: 5.31021
  Sterimol/B4: 7.03195  Sterimol/L: 23.114 
 
 Surface and Volume Properties
  Accessible surface: 765.532  Positive charged surface: 418.771  Negative charged surface: 346.761  Volume: 429.125
  Hydrophobic surface: 613.626  Hydrophilic surface: 151.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.