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ENAMINE-ZINC03256060

 MMsINC code: MMs01333526
Type: Neutral
Formula: C25H21FN2O5S2
SMILES:   s1cc(nc1-c1ccccc1)COC(=O)COc1ccc(N(S(=O)(=O)c2ccc(F)cc2)C)cc
1
InChI:   InChI=1/C25H21FN2O5S2/c1-28(35(30,31)23-13-7-19(26)8-14-23)21-9-11-22(12-10-21)32-16-24(29)33-15-20-17-34-25(27-20)18-5-3-2-4-6-18/h2-14,17H,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.582 g/mol  logS: -7.35194  SlogP: 5.1629  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0104306  Sterimol/B1: 2.31836  Sterimol/B2: 3.77087  Sterimol/B3: 5.1317
  Sterimol/B4: 8.4893  Sterimol/L: 24.1703 
 
 Surface and Volume Properties
  Accessible surface: 804.726  Positive charged surface: 420.868  Negative charged surface: 383.857  Volume: 447.125
  Hydrophobic surface: 681.068  Hydrophilic surface: 123.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.