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ENAMINE-ZINC03530054

 MMsINC code: MMs01493226
Type: Neutral
Formula: C24H22FN3O7S
SMILES:   S(=O)(=O)(Nc1ccc(F)cc1)c1cc(ccc1)C(OCC(=O)N1CCN(CC1)C(=O)c1o
ccc1)=O
InChI:   InChI=1/C24H22FN3O7S/c25-18-6-8-19(9-7-18)26-36(32,33)20-4-1-3-17(15-20)24(31)35-16-22(29)27-10-12-28(13-11-27)23(30)21-5-2-14-34-21/h1-9,14-15,26H,10-13,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.518 g/mol  logS: -5.5249  SlogP: 2.3609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385628  Sterimol/B1: 2.40571  Sterimol/B2: 3.83872  Sterimol/B3: 4.58632
  Sterimol/B4: 9.40732  Sterimol/L: 22.0178 
 
 Surface and Volume Properties
  Accessible surface: 769.422  Positive charged surface: 429.232  Negative charged surface: 340.191  Volume: 436.375
  Hydrophobic surface: 585.835  Hydrophilic surface: 183.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.