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CHEMBLOCK-ZINC04653974

 MMsINC code: MMs00568191
Type: Neutral
Formula: C18H24N2O5S
SMILES:   S1CC(NC(=O)C1CC(=O)Nc1ccc(OCCC)cc1)C(OCC)=O
InChI:   InChI=1/C18H24N2O5S/c1-3-9-25-13-7-5-12(6-8-13)19-16(21)10-15-17(22)20-14(11-26-15)18(23)24-4-2/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,19,21)(H,20,22)/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=95.0403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.465 g/mol  logS: -4.09692  SlogP: 1.9673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119485  Sterimol/B1: 2.60181  Sterimol/B2: 3.28453  Sterimol/B3: 3.74246
  Sterimol/B4: 5.91564  Sterimol/L: 23.7399 
 
 Surface and Volume Properties
  Accessible surface: 688.863  Positive charged surface: 465.161  Negative charged surface: 223.702  Volume: 353.25
  Hydrophobic surface: 481.232  Hydrophilic surface: 207.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.