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PUBCHEM-ZINC02749642

 MMsINC code: MMs02916369
Type: Neutral
Formula: C15H17NO3S2
SMILES:   s1c(NC(=O)c2csc(C)c2CC)c(cc1C)C(OC)=O
InChI:   InChI=1/C15H17NO3S2/c1-5-10-9(3)20-7-12(10)13(17)16-14-11(15(18)19-4)6-8(2)21-14/h6-7H,5H2,1-4H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.437 g/mol  logS: -4.65783  SlogP: 4.02771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026214  Sterimol/B1: 2.04667  Sterimol/B2: 3.8911  Sterimol/B3: 4.1116
  Sterimol/B4: 6.91344  Sterimol/L: 15.1229 
 
 Surface and Volume Properties
  Accessible surface: 556.156  Positive charged surface: 330.715  Negative charged surface: 225.44  Volume: 295.5
  Hydrophobic surface: 485.962  Hydrophilic surface: 70.194
 
 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.