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MAYBRIDGE-ZINC00157179

 MMsINC code: MMs02143284
Type: Neutral
Formula: C16H17NO4S
SMILES:   s1cc(nc1COC(=O)C(C)(C)C)-c1cc2OCOc2cc1
InChI:   InChI=1/C16H17NO4S/c1-16(2,3)15(18)19-7-14-17-11(8-22-14)10-4-5-12-13(6-10)21-9-20-12/h4-6,8H,7,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -3.43101  SlogP: 3.8945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571935  Sterimol/B1: 3.2668  Sterimol/B2: 3.54562  Sterimol/B3: 4.01202
  Sterimol/B4: 6.45506  Sterimol/L: 16.3642 
 
 Surface and Volume Properties
  Accessible surface: 570.808  Positive charged surface: 345.783  Negative charged surface: 225.025  Volume: 292.875
  Hydrophobic surface: 424.316  Hydrophilic surface: 146.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.