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KEYORGANICS-ZINC01402689

 MMsINC code: MMs02107586
Type: Neutral
Formula: C21H22FN3O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nc2c(cccc2C)c(c1)C)c1ccc(F)cc1
InChI:   InChI=1/C21H22FN3O2S/c1-15-4-3-5-19-16(2)14-20(23-21(15)19)24-10-12-25(13-11-24)28(26,27)18-8-6-17(22)7-9-18/h3-9,14H,10-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.49 g/mol  logS: -4.9982  SlogP: 3.50164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355513  Sterimol/B1: 2.16738  Sterimol/B2: 3.27584  Sterimol/B3: 4.18156
  Sterimol/B4: 8.42864  Sterimol/L: 19.085 
 
 Surface and Volume Properties
  Accessible surface: 631.816  Positive charged surface: 365.751  Negative charged surface: 260.754  Volume: 362.875
  Hydrophobic surface: 552.765  Hydrophilic surface: 79.051
 
 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.