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NIH-ZINC04004243

 MMsINC code: MMs02526714
Type: Neutral
Formula: C21H22FN3O3S
SMILES:   S1c2n(cc(n2)-c2ccc(F)cc2)C(C)=C1C(=O)N1CCC(CC1)C(OCC)=O
InChI:   InChI=1/C21H22FN3O3S/c1-3-28-20(27)15-8-10-24(11-9-15)19(26)18-13(2)25-12-17(23-21(25)29-18)14-4-6-16(22)7-5-14/h4-7,12,15H,3,8-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -5.50464  SlogP: 3.7851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04439  Sterimol/B1: 2.05977  Sterimol/B2: 2.78359  Sterimol/B3: 5.14866
  Sterimol/B4: 8.78457  Sterimol/L: 20.2272 
 
 Surface and Volume Properties
  Accessible surface: 681.911  Positive charged surface: 403.616  Negative charged surface: 278.294  Volume: 378.375
  Hydrophobic surface: 554.765  Hydrophilic surface: 127.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.