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MAYBRIDGE-ZINC01033298

 MMsINC code: MMs02150197
Type: Neutral
Formula: C20H16FN5OS
SMILES:   S(CC(=O)Nc1ccc(F)cc1)c1nc(ccn1)-c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C20H16FN5OS/c1-13-19(26-11-3-2-4-17(26)23-13)16-9-10-22-20(25-16)28-12-18(27)24-15-7-5-14(21)6-8-15/h2-11H,12H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=79.2493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.446 g/mol  logS: -6.1105  SlogP: 4.01592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118689  Sterimol/B1: 2.34398  Sterimol/B2: 2.64229  Sterimol/B3: 3.17565
  Sterimol/B4: 7.53937  Sterimol/L: 21.7013 
 
 Surface and Volume Properties
  Accessible surface: 652.964  Positive charged surface: 365.7  Negative charged surface: 287.264  Volume: 353.75
  Hydrophobic surface: 530.325  Hydrophilic surface: 122.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.