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CHEMDIV-ZINC00241767

 MMsINC code: MMs00845381
Type: Neutral
Formula: C11H11NO3S
SMILES:   S=C1Oc2c(N1C(OC(C)C)=O)cccc2
InChI:   InChI=1/C11H11NO3S/c1-7(2)14-10(13)12-8-5-3-4-6-9(8)15-11(12)16/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.279 g/mol  logS: -4.4282  SlogP: 2.7153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509523  Sterimol/B1: 2.4584  Sterimol/B2: 4.12819  Sterimol/B3: 4.38686
  Sterimol/B4: 4.80161  Sterimol/L: 13.6 
 
 Surface and Volume Properties
  Accessible surface: 434.222  Positive charged surface: 232.893  Negative charged surface: 201.33  Volume: 210.875
  Hydrophobic surface: 284.034  Hydrophilic surface: 150.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.