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PUBCHEM-ZINC00874580

 MMsINC code: MMs02740527
Type: Neutral
Formula: C21H22FN3O2S
SMILES:   S=C(Nc1ccc(F)cc1)N(Cc1cc2cc(ccc2nc1O)CC)CCO
InChI:   InChI=1/C21H22FN3O2S/c1-2-14-3-8-19-15(11-14)12-16(20(27)24-19)13-25(9-10-26)21(28)23-18-6-4-17(22)5-7-18/h3-8,11-12,26H,2,9-10,13H2,1H3,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.49 g/mol  logS: -6.16311  SlogP: 4.09957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181114  Sterimol/B1: 2.9233  Sterimol/B2: 4.13063  Sterimol/B3: 6.0714
  Sterimol/B4: 8.03448  Sterimol/L: 14.5268 
 
 Surface and Volume Properties
  Accessible surface: 661.16  Positive charged surface: 404.718  Negative charged surface: 251.415  Volume: 369.75
  Hydrophobic surface: 473.853  Hydrophilic surface: 187.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.