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MAYBRIDGE-ZINC01048407

 MMsINC code: MMs02157479
Type: Neutral
Formula: C18H20F3N5O3S
SMILES:   S(=O)(=O)(NC(=O)NC1CCN(CC1)c1nc(ccn1)C(F)(F)F)c1ccc(cc1)C
InChI:   InChI=1/C18H20F3N5O3S/c1-12-2-4-14(5-3-12)30(28,29)25-17(27)23-13-7-10-26(11-8-13)16-22-9-6-15(24-16)18(19,20)21/h2-6,9,13H,7-8,10-11H2,1H3,(H2,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.45 g/mol  logS: -5.1134  SlogP: 2.77222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468634  Sterimol/B1: 2.02203  Sterimol/B2: 3.45541  Sterimol/B3: 3.54062
  Sterimol/B4: 8.78021  Sterimol/L: 17.1323 
 
 Surface and Volume Properties
  Accessible surface: 673.54  Positive charged surface: 379.403  Negative charged surface: 294.137  Volume: 365.625
  Hydrophobic surface: 420.474  Hydrophilic surface: 253.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.