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PUBCHEM-ZINC02764652

 MMsINC code: MMs02919746
Type: Neutral
Formula: C16H17NO4S
SMILES:   s1c2c(cccc2)c(C(OCC)=O)c1NC(=O)C1OCCC1
InChI:   InChI=1/C16H17NO4S/c1-2-20-16(19)13-10-6-3-4-8-12(10)22-15(13)17-14(18)11-7-5-9-21-11/h3-4,6,8,11H,2,5,7,9H2,1H3,(H,17,18)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -4.80262  SlogP: 3.1955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579477  Sterimol/B1: 2.22132  Sterimol/B2: 2.50183  Sterimol/B3: 4.45275
  Sterimol/B4: 10.246  Sterimol/L: 15.1972 
 
 Surface and Volume Properties
  Accessible surface: 564.115  Positive charged surface: 352.582  Negative charged surface: 206.876  Volume: 291.25
  Hydrophobic surface: 464.504  Hydrophilic surface: 99.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.