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IBS-ZINC06764220

 MMsINC code: MMs01971533
Type: Neutral
Formula: C18H22N2O4S
SMILES:   s1cc(nc1-c1cc(OC)c(OC)cc1)CC(=O)NCC1OCCC1
InChI:   InChI=1/C18H22N2O4S/c1-22-15-6-5-12(8-16(15)23-2)18-20-13(11-25-18)9-17(21)19-10-14-4-3-7-24-14/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,19,21)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=95.3526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.45 g/mol  logS: -4.09647  SlogP: 2.66497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314121  Sterimol/B1: 2.17096  Sterimol/B2: 3.17459  Sterimol/B3: 3.72047
  Sterimol/B4: 9.89561  Sterimol/L: 18.849 
 
 Surface and Volume Properties
  Accessible surface: 660.919  Positive charged surface: 491.578  Negative charged surface: 169.341  Volume: 341
  Hydrophobic surface: 580.318  Hydrophilic surface: 80.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.