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MAYBRIDGE-ZINC04390265

 MMsINC code: MMs02173968
Type: Neutral
Formula: C18H21N3O5S
SMILES:   S(CC(=O)Nc1ccc(-n2nc(C)c(C(OCC)=O)c2C)cc1)CC(O)=O
InChI:   InChI=1/C18H21N3O5S/c1-4-26-18(25)17-11(2)20-21(12(17)3)14-7-5-13(6-8-14)19-15(22)9-27-10-16(23)24/h5-8H,4,9-10H2,1-3H3,(H,19,22)(H,23,24)

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Potential Energy
Epot(MMFF94)=108.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.448 g/mol  logS: -4.06432  SlogP: 2.42214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560544  Sterimol/B1: 2.25816  Sterimol/B2: 3.36261  Sterimol/B3: 5.14815
  Sterimol/B4: 7.61302  Sterimol/L: 22.3438 
 
 Surface and Volume Properties
  Accessible surface: 698.473  Positive charged surface: 423.472  Negative charged surface: 275.001  Volume: 357.5
  Hydrophobic surface: 451.404  Hydrophilic surface: 247.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02173969
MAYBRIDGE-ZINC04390265