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ENAMINE-ZINC03367262

 MMsINC code: MMs01399370
Type: Neutral
Formula: C23H19FN2O5S
SMILES:   S1CC(N2C1(CCC2=O)c1ccc(F)cc1)C(OCCN1C(=O)c2c(cccc2)C1=O)=O
InChI:   InChI=1/C23H19FN2O5S/c24-15-7-5-14(6-8-15)23-10-9-19(27)26(23)18(13-32-23)22(30)31-12-11-25-20(28)16-3-1-2-4-17(16)21(25)29/h1-8,18H,9-13H2/t18-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=106.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.478 g/mol  logS: -5.90157  SlogP: 2.8672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111653  Sterimol/B1: 3.23432  Sterimol/B2: 3.97733  Sterimol/B3: 5.18172
  Sterimol/B4: 7.93821  Sterimol/L: 15.2709 
 
 Surface and Volume Properties
  Accessible surface: 680.309  Positive charged surface: 385.159  Negative charged surface: 295.15  Volume: 393.625
  Hydrophobic surface: 539.029  Hydrophilic surface: 141.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.