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PUBCHEM-ZINC06793720

 MMsINC code: MMs03861770
Type: Neutral
Formula: C18H20N2O7S
SMILES:   S(=O)(=O)(NC(C(=O)NCc1cc2OCOc2cc1)CO)c1ccc(OC)cc1
InChI:   InChI=1/C18H20N2O7S/c1-25-13-3-5-14(6-4-13)28(23,24)20-15(10-21)18(22)19-9-12-2-7-16-17(8-12)27-11-26-16/h2-8,15,20-21H,9-11H2,1H3,(H,19,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.431 g/mol  logS: -2.96627  SlogP: 0.6459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687903  Sterimol/B1: 2.31936  Sterimol/B2: 3.84205  Sterimol/B3: 4.48549
  Sterimol/B4: 8.9417  Sterimol/L: 17.5832 
 
 Surface and Volume Properties
  Accessible surface: 657.47  Positive charged surface: 424.405  Negative charged surface: 233.065  Volume: 349.875
  Hydrophobic surface: 423.829  Hydrophilic surface: 233.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.