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PUBCHEM-ZINC05838551

 MMsINC code: MMs03409418
Type: Tautomer
Formula: C19H15FN4O2S
SMILES:   S\1C=2N(N/C/1=C\CC)C(=N)\C(=C/c1oc(cc1)-c1ccc(F)cc1)\C(=O)N=
2
InChI:   InChI=1/C19H15FN4O2S/c1-2-3-16-23-24-17(21)14(18(25)22-19(24)27-16)10-13-8-9-15(26-13)11-4-6-12(20)7-5-11/h3-10,21,23H,2H2,1H3/b14-10-,16-3+,21-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.419 g/mol  logS: -7.04932  SlogP: 4.14737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182989  Sterimol/B1: 3.36413  Sterimol/B2: 3.48451  Sterimol/B3: 4.52649
  Sterimol/B4: 5.96964  Sterimol/L: 19.5318 
 
 Surface and Volume Properties
  Accessible surface: 616.086  Positive charged surface: 317.079  Negative charged surface: 299.007  Volume: 335.125
  Hydrophobic surface: 407.023  Hydrophilic surface: 209.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03409417
PUBCHEM-ZINC05838551