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MAYBRIDGE-ZINC01033388

 MMsINC code: MMs02150255
Type: Neutral
Formula: C18H15NO5S
SMILES:   S(=O)(=O)(Nc1cc2OC(=O)C=C(c2cc1)C)c1cc2CCOc2cc1
InChI:   InChI=1/C18H15NO5S/c1-11-8-18(20)24-17-10-13(2-4-15(11)17)19-25(21,22)14-3-5-16-12(9-14)6-7-23-16/h2-5,8-10,19H,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.386 g/mol  logS: -4.99749  SlogP: 2.74457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18846  Sterimol/B1: 2.79255  Sterimol/B2: 4.09944  Sterimol/B3: 6.46746
  Sterimol/B4: 7.09195  Sterimol/L: 12.9616 
 
 Surface and Volume Properties
  Accessible surface: 556.1  Positive charged surface: 313.486  Negative charged surface: 242.614  Volume: 306.75
  Hydrophobic surface: 396.854  Hydrophilic surface: 159.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.