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KEYORGANICS-ZINC00168283

 MMsINC code: MMs02092913
Type: Neutral
Formula: C15H17NO4S
SMILES:   s1c(nc(C)c1C(OCC)=O)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C15H17NO4S/c1-5-20-15(17)13-9(2)16-14(21-13)10-6-7-11(18-3)12(8-10)19-4/h6-8H,5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.37 g/mol  logS: -4.21618  SlogP: 3.31242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114779  Sterimol/B1: 2.3762  Sterimol/B2: 2.51223  Sterimol/B3: 3.87997
  Sterimol/B4: 7.73172  Sterimol/L: 17.7476 
 
 Surface and Volume Properties
  Accessible surface: 568.682  Positive charged surface: 408.593  Negative charged surface: 160.089  Volume: 285.625
  Hydrophobic surface: 483.249  Hydrophilic surface: 85.433
 
 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.