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CHEMDIV-ZINC00140683

 MMsINC code: MMs00834551
Type: Neutral
Formula: C8H9NO3S
SMILES:   s1ccc(NC(=O)C)c1C(OC)=O
InChI:   InChI=1/C8H9NO3S/c1-5(10)9-6-3-4-13-7(6)8(11)12-2/h3-4H,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.23 g/mol  logS: -1.78273  SlogP: 1.4931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205151  Sterimol/B1: 2.22193  Sterimol/B2: 2.42707  Sterimol/B3: 2.52545
  Sterimol/B4: 7.44004  Sterimol/L: 12.1743 
 
 Surface and Volume Properties
  Accessible surface: 389.501  Positive charged surface: 227.56  Negative charged surface: 161.941  Volume: 173.375
  Hydrophobic surface: 311.467  Hydrophilic surface: 78.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.