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IBS-ZINC05178960

 MMsINC code: MMs01927754
Type: Neutral
Formula: C21H19FN4O2S
SMILES:   S1C=2N(N=C1C(CC)CC)C(=N)\C(=C/c1oc(cc1)-c1ccc(F)cc1)\C(=O)N=
2
InChI:   InChI=1/C21H19FN4O2S/c1-3-12(4-2)20-25-26-18(23)16(19(27)24-21(26)29-20)11-15-9-10-17(28-15)13-5-7-14(22)8-6-13/h5-12,23H,3-4H2,1-2H3/b16-11-,23-18+

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Potential Energy
Epot(MMFF94)=95.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.473 g/mol  logS: -8.23746  SlogP: 5.14107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442063  Sterimol/B1: 2.37473  Sterimol/B2: 3.07174  Sterimol/B3: 5.20315
  Sterimol/B4: 7.21832  Sterimol/L: 18.7645 
 
 Surface and Volume Properties
  Accessible surface: 664.656  Positive charged surface: 354.272  Negative charged surface: 310.384  Volume: 370.25
  Hydrophobic surface: 467.928  Hydrophilic surface: 196.728
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.