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CHEMBRIDGE-ZINC00091416

 MMsINC code: MMs00587301
Type: Neutral
Formula: C16H17NO3S2
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)CSc1ccccc1
InChI:   InChI=1/C16H17NO3S2/c1-10-11(2)22-15(14(10)16(19)20-3)17-13(18)9-21-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -5.22331  SlogP: 3.88234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132922  Sterimol/B1: 3.00925  Sterimol/B2: 3.13173  Sterimol/B3: 5.35517
  Sterimol/B4: 5.9364  Sterimol/L: 17.267 
 
 Surface and Volume Properties
  Accessible surface: 590.034  Positive charged surface: 338.207  Negative charged surface: 251.826  Volume: 309.25
  Hydrophobic surface: 487.562  Hydrophilic surface: 102.472
 
 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.