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MAYBRIDGE-ZINC00115864

 MMsINC code: MMs02134239
Type: Neutral
Formula: C11H9NO4S
SMILES:   s1ccc(C(OC)=O)c1N1C(=O)C(=CC1=O)C
InChI:   InChI=1/C11H9NO4S/c1-6-5-8(13)12(9(6)14)10-7(3-4-17-10)11(15)16-2/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.262 g/mol  logS: -2.88664  SlogP: 1.3542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128486  Sterimol/B1: 2.87901  Sterimol/B2: 4.09035  Sterimol/B3: 5.02051
  Sterimol/B4: 6.00313  Sterimol/L: 11.5849 
 
 Surface and Volume Properties
  Accessible surface: 445.771  Positive charged surface: 235.516  Negative charged surface: 210.255  Volume: 214.375
  Hydrophobic surface: 345.745  Hydrophilic surface: 100.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.