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PUBCHEM-ZINC00371649

 MMsINC code: MMs02665806
Type: Neutral
Formula: C12H11NO3S2
SMILES:   s1c(NC(=O)c2sccc2)c(cc1C)C(OC)=O
InChI:   InChI=1/C12H11NO3S2/c1-7-6-8(12(15)16-2)11(18-7)13-10(14)9-4-3-5-17-9/h3-6H,1-2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.356 g/mol  logS: -3.82167  SlogP: 3.15692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00925618  Sterimol/B1: 2.36586  Sterimol/B2: 2.3769  Sterimol/B3: 2.51206
  Sterimol/B4: 8.74008  Sterimol/L: 13.986 
 
 Surface and Volume Properties
  Accessible surface: 486.016  Positive charged surface: 262.48  Negative charged surface: 223.536  Volume: 241.875
  Hydrophobic surface: 420.308  Hydrophilic surface: 65.708
 
 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.