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CHEMBRIDGE-ZINC01074274

 MMsINC code: MMs00658855
Type: Neutral
Formula: C20H20FN5O2S
SMILES:   S(CC(=O)Nc1cc(F)ccc1)c1nnc(n1C)CNC(=O)c1cc(ccc1)C
InChI:   InChI=1/C20H20FN5O2S/c1-13-5-3-6-14(9-13)19(28)22-11-17-24-25-20(26(17)2)29-12-18(27)23-16-8-4-7-15(21)10-16/h3-10H,11-12H2,1-2H3,(H,22,28)(H,23,27)

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Potential Energy
Epot(MMFF94)=73.5213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.01171  SlogP: 3.54902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304114  Sterimol/B1: 3.59223  Sterimol/B2: 4.01074  Sterimol/B3: 4.06296
  Sterimol/B4: 5.21405  Sterimol/L: 23.4354 
 
 Surface and Volume Properties
  Accessible surface: 712.478  Positive charged surface: 408.441  Negative charged surface: 304.037  Volume: 374.875
  Hydrophobic surface: 543.496  Hydrophilic surface: 168.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.