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ENAMINE-ZINC03361633

 MMsINC code: MMs01396231
Type: Neutral
Formula: C23H22FN3O5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1occc1)c1cc(C)c(F)
cc1
InChI:   InChI=1/C23H22FN3O5S/c1-16-15-19(8-9-20(16)24)33(30,31)25-18-6-4-17(5-7-18)22(28)26-10-12-27(13-11-26)23(29)21-3-2-14-32-21/h2-9,14-15,25H,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.509 g/mol  logS: -5.2772  SlogP: 3.12612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821745  Sterimol/B1: 2.4128  Sterimol/B2: 3.27362  Sterimol/B3: 5.67192
  Sterimol/B4: 8.17176  Sterimol/L: 18.9571 
 
 Surface and Volume Properties
  Accessible surface: 682.486  Positive charged surface: 373.125  Negative charged surface: 309.361  Volume: 406.625
  Hydrophobic surface: 530.576  Hydrophilic surface: 151.91
 
 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.