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IFLAB-ZINC05240851

 MMsINC code: MMs02080894
Type: Neutral
Formula: C17H19NO3S2
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)c1ccccc1SCC
InChI:   InChI=1/C17H19NO3S2/c1-5-22-13-9-7-6-8-12(13)15(19)18-16-14(17(20)21-4)10(2)11(3)23-16/h6-9H,5H2,1-4H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.475 g/mol  logS: -5.52408  SlogP: 4.51584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187903  Sterimol/B1: 2.88992  Sterimol/B2: 3.17211  Sterimol/B3: 3.34861
  Sterimol/B4: 8.51201  Sterimol/L: 15.6247 
 
 Surface and Volume Properties
  Accessible surface: 606.909  Positive charged surface: 365.427  Negative charged surface: 241.482  Volume: 324.125
  Hydrophobic surface: 506.154  Hydrophilic surface: 100.755
 
 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.