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IFLAB-ZINC04496388

 MMsINC code: MMs02054379
Type: Neutral
Formula: C14H13NO5S2
SMILES:   s1ccc(C(OC)=O)c1NC(=O)CS(=O)(=O)c1ccccc1
InChI:   InChI=1/C14H13NO5S2/c1-20-14(17)11-7-8-21-13(11)15-12(16)9-22(18,19)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.392 g/mol  logS: -3.86874  SlogP: 1.9471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466018  Sterimol/B1: 1.969  Sterimol/B2: 3.61662  Sterimol/B3: 3.62031
  Sterimol/B4: 7.96088  Sterimol/L: 16.5281 
 
 Surface and Volume Properties
  Accessible surface: 556.747  Positive charged surface: 301.176  Negative charged surface: 255.57  Volume: 283.5
  Hydrophobic surface: 435.438  Hydrophilic surface: 121.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.