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ASINEX-ZINC00793394

 MMsINC code: MMs00165830
Type: Neutral
Formula: C16H15NO5S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc2c(oc(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C16H15NO5S2/c1-3-21-16(18)15-10(2)22-13-7-6-11(9-12(13)15)17-24(19,20)14-5-4-8-23-14/h4-9,17H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.43 g/mol  logS: -5.47939  SlogP: 3.78022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177851  Sterimol/B1: 2.39169  Sterimol/B2: 3.31104  Sterimol/B3: 5.77916
  Sterimol/B4: 7.615  Sterimol/L: 14.0578 
 
 Surface and Volume Properties
  Accessible surface: 590.026  Positive charged surface: 295.502  Negative charged surface: 289.669  Volume: 310.625
  Hydrophobic surface: 440.798  Hydrophilic surface: 149.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.