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PUBCHEM-ZINC02155621

 MMsINC code: MMs02877413
Type: Neutral
Formula: C15H17NO5S4
SMILES:   s1c(SC)c(S(=O)(=O)C(C)C)cc1C(=O)Nc1ccsc1C(OC)=O
InChI:   InChI=1/C15H17NO5S4/c1-8(2)25(19,20)11-7-10(24-15(11)22-4)13(17)16-9-5-6-23-12(9)14(18)21-3/h5-8H,1-4H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.567 g/mol  logS: -5.47771  SlogP: 3.7525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398473  Sterimol/B1: 2.37664  Sterimol/B2: 4.9662  Sterimol/B3: 5.57078
  Sterimol/B4: 7.26387  Sterimol/L: 17.3838 
 
 Surface and Volume Properties
  Accessible surface: 620.809  Positive charged surface: 322.84  Negative charged surface: 297.97  Volume: 343.5
  Hydrophobic surface: 441.611  Hydrophilic surface: 179.198
 
 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.