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IFLAB-ZINC04518053

 MMsINC code: MMs02057430
Type: Neutral
Formula: C14H13NO5S2
SMILES:   s1ccc(C(OC)=O)c1NC(=O)c1ccc(S(=O)(=O)C)cc1
InChI:   InChI=1/C14H13NO5S2/c1-20-14(17)11-7-8-21-13(11)15-12(16)9-3-5-10(6-4-9)22(2,18)19/h3-8H,1-2H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.392 g/mol  logS: -3.8423  SlogP: 2.1905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244321  Sterimol/B1: 1.969  Sterimol/B2: 3.05325  Sterimol/B3: 3.15248
  Sterimol/B4: 8.15923  Sterimol/L: 15.7262 
 
 Surface and Volume Properties
  Accessible surface: 548.477  Positive charged surface: 283.169  Negative charged surface: 265.308  Volume: 282.625
  Hydrophobic surface: 419.871  Hydrophilic surface: 128.606
 
 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.