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CHEMBRIDGE-ZINC04750105

 MMsINC code: MMs00783580
Type: Neutral
Formula: C14H15NO3S2
SMILES:   s1cc(C(=O)Nc2sccc2C(OC)=O)c(CC)c1C
InChI:   InChI=1/C14H15NO3S2/c1-4-9-8(2)20-7-11(9)12(16)15-13-10(5-6-19-13)14(17)18-3/h5-7H,4H2,1-3H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.41 g/mol  logS: -4.34444  SlogP: 3.71929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025307  Sterimol/B1: 2.04  Sterimol/B2: 3.78376  Sterimol/B3: 3.99636
  Sterimol/B4: 6.68518  Sterimol/L: 15.3046 
 
 Surface and Volume Properties
  Accessible surface: 534.432  Positive charged surface: 302.74  Negative charged surface: 231.691  Volume: 276.125
  Hydrophobic surface: 461.852  Hydrophilic surface: 72.58
 
 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.