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MAYBRIDGE-ZINC02151477

 MMsINC code: MMs02158788
Type: Neutral
Formula: C16H17NO5S
SMILES:   s1c2c(cc1C(=O)NC(C(OCC)=O)C(OCC)=O)cccc2
InChI:   InChI=1/C16H17NO5S/c1-3-21-15(19)13(16(20)22-4-2)17-14(18)12-9-10-7-5-6-8-11(10)23-12/h5-9,13H,3-4H2,1-2H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.38 g/mol  logS: -4.65512  SlogP: 2.1259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418691  Sterimol/B1: 2.50512  Sterimol/B2: 3.00976  Sterimol/B3: 3.92111
  Sterimol/B4: 7.70702  Sterimol/L: 17.3165 
 
 Surface and Volume Properties
  Accessible surface: 596.336  Positive charged surface: 343.864  Negative charged surface: 247.356  Volume: 305.625
  Hydrophobic surface: 451.041  Hydrophilic surface: 145.295
 
 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.