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CHEMBLOCK-ZINC04653973

 MMsINC code: MMs00568190
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)=96.5965 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: 0.0417562  Sterimol/B1: 3.84919  Sterimol/B2: 3.89632  Sterimol/B3: 4.00517
  Sterimol/B4: 6.8706  Sterimol/L: 21.552 
 
 Surface and Volume Properties
  Accessible surface: 686.178  Positive charged surface: 471.194  Negative charged surface: 214.984  Volume: 353.875
  Hydrophobic surface: 484.932  Hydrophilic surface: 201.246
 
 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.