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PUBCHEM-ZINC00483777

 MMsINC code: MMs02691116
Type: Neutral
Formula: C15H17NO3S2
SMILES:   s1c(C)c(C)c(C(OC(C)C)=O)c1NC(=O)c1sccc1
InChI:   InChI=1/C15H17NO3S2/c1-8(2)19-15(18)12-9(3)10(4)21-14(12)16-13(17)11-6-5-7-20-11/h5-8H,1-4H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.437 g/mol  logS: -4.63656  SlogP: 4.24394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451511  Sterimol/B1: 3.17339  Sterimol/B2: 3.78513  Sterimol/B3: 5.25827
  Sterimol/B4: 7.44911  Sterimol/L: 14.3609 
 
 Surface and Volume Properties
  Accessible surface: 555.34  Positive charged surface: 282.459  Negative charged surface: 272.881  Volume: 296.375
  Hydrophobic surface: 454.305  Hydrophilic surface: 101.035
 
 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.