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ENAMINE-ZINC03240513

 MMsINC code: MMs01324516
Type: Neutral
Formula: C21H20N2O7S
SMILES:   s1cccc1C(=O)Nc1cc(OC)c(OC)cc1C(OCC(=O)NCc1occc1)=O
InChI:   InChI=1/C21H20N2O7S/c1-27-16-9-14(21(26)30-12-19(24)22-11-13-5-3-7-29-13)15(10-17(16)28-2)23-20(25)18-6-4-8-31-18/h3-10H,11-12H2,1-2H3,(H,22,24)(H,23,25)

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Potential Energy
Epot(MMFF94)=103.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.464 g/mol  logS: -5.33607  SlogP: 3.3502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206781  Sterimol/B1: 2.57042  Sterimol/B2: 3.20578  Sterimol/B3: 3.46278
  Sterimol/B4: 13.0278  Sterimol/L: 19.3142 
 
 Surface and Volume Properties
  Accessible surface: 741.196  Positive charged surface: 457.983  Negative charged surface: 283.213  Volume: 391.75
  Hydrophobic surface: 594.988  Hydrophilic surface: 146.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.