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CHEMBRIDGE-ZINC04842715

 MMsINC code: MMs00800063
Type: Neutral
Formula: C20H20FN3O2S
SMILES:   S(CC(=O)c1ccc(F)cc1)c1nnc(n1C)COc1c(cccc1C)C
InChI:   InChI=1/C20H20FN3O2S/c1-13-5-4-6-14(2)19(13)26-11-18-22-23-20(24(18)3)27-12-17(25)15-7-9-16(21)10-8-15/h4-10H,11-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -5.8658  SlogP: 4.75064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013866  Sterimol/B1: 2.31852  Sterimol/B2: 2.95746  Sterimol/B3: 3.17804
  Sterimol/B4: 7.4734  Sterimol/L: 21.0305 
 
 Surface and Volume Properties
  Accessible surface: 650.489  Positive charged surface: 361.117  Negative charged surface: 289.371  Volume: 360.75
  Hydrophobic surface: 535.514  Hydrophilic surface: 114.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.