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IFLAB-ZINC05241841

 MMsINC code: MMs02081440
Type: Neutral
Formula: C15H15NO5S2
SMILES:   s1ccc(C(OC)=O)c1NC(=O)c1ccc(S(=O)(=O)CC)cc1
InChI:   InChI=1/C15H15NO5S2/c1-3-23(19,20)11-6-4-10(5-7-11)13(17)16-14-12(8-9-22-14)15(18)21-2/h4-9H,3H2,1-2H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.419 g/mol  logS: -4.16951  SlogP: 2.5806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244465  Sterimol/B1: 2.49645  Sterimol/B2: 4.10218  Sterimol/B3: 4.13325
  Sterimol/B4: 6.12124  Sterimol/L: 16.9063 
 
 Surface and Volume Properties
  Accessible surface: 568.924  Positive charged surface: 312.576  Negative charged surface: 256.348  Volume: 300.375
  Hydrophobic surface: 424.334  Hydrophilic surface: 144.59
 
 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.