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CHEMBLOCK-ZINC01267609

 MMsINC code: MMs00518026
Type: Neutral
Formula: C21H20FN3O3S
SMILES:   S1\C(=C\c2cc(OC)c(O)cc2)\C(=O)N=C1N1CCN(CC1)c1ccccc1F
InChI:   InChI=1/C21H20FN3O3S/c1-28-18-12-14(6-7-17(18)26)13-19-20(27)23-21(29-19)25-10-8-24(9-11-25)16-5-3-2-4-15(16)22/h2-7,12-13,26H,8-11H2,1H3/b19-13+

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Potential Energy
Epot(MMFF94)=174.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -4.93344  SlogP: 3.3324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420141  Sterimol/B1: 2.08439  Sterimol/B2: 3.26307  Sterimol/B3: 4.19462
  Sterimol/B4: 6.90895  Sterimol/L: 20.3491 
 
 Surface and Volume Properties
  Accessible surface: 676.515  Positive charged surface: 440.299  Negative charged surface: 236.217  Volume: 370.625
  Hydrophobic surface: 507.58  Hydrophilic surface: 168.935
 
 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.