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ENAMINE-ZINC03326608

 MMsINC code: MMs01373642
Type: Neutral
Formula: C25H21FN4O3S2
SMILES:   S1CC(=O)N(Cc2ccc(S(=O)(=O)N)cc2)C1c1cn(nc1-c1ccc(F)cc1)-c1cc
ccc1
InChI:   InChI=1/C25H21FN4O3S2/c26-19-10-8-18(9-11-19)24-22(15-30(28-24)20-4-2-1-3-5-20)25-29(23(31)16-34-25)14-17-6-12-21(13-7-17)35(27,32)33/h1-13,15,25H,14,16H2,(H2,27,32,33)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.598 g/mol  logS: -7.28505  SlogP: 4.4619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249051  Sterimol/B1: 2.67747  Sterimol/B2: 3.37529  Sterimol/B3: 7.75846
  Sterimol/B4: 11.9653  Sterimol/L: 16.9973 
 
 Surface and Volume Properties
  Accessible surface: 745.975  Positive charged surface: 356.774  Negative charged surface: 389.201  Volume: 438.25
  Hydrophobic surface: 529.068  Hydrophilic surface: 216.907
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01373643
ENAMINE-ZINC03326608