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ENAMINE-ZINC06114826

 MMsINC code: MMs01658381
Type: Neutral
Formula: C18H20N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)NC(CC)C)=O
InChI:   InChI=1/C18H20N2O4S/c1-3-12(2)19-16(21)11-24-18(23)13-6-4-7-14(10-13)20-17(22)15-8-5-9-25-15/h4-10,12H,3,11H2,1-2H3,(H,19,21)(H,20,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=66.1705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -4.57203  SlogP: 3.0719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250006  Sterimol/B1: 2.29097  Sterimol/B2: 2.94611  Sterimol/B3: 5.19982
  Sterimol/B4: 7.32793  Sterimol/L: 21.0054 
 
 Surface and Volume Properties
  Accessible surface: 648.805  Positive charged surface: 366.055  Negative charged surface: 282.75  Volume: 335.75
  Hydrophobic surface: 485.952  Hydrophilic surface: 162.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.