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IFLAB-ZINC00151122

 MMsINC code: MMs01976314
Type: Neutral
Formula: C17H19NO3S
SMILES:   s1c(C)c(-c2ccccc2)c(C(OC)=O)c1NC(=O)C(C)C
InChI:   InChI=1/C17H19NO3S/c1-10(2)15(19)18-16-14(17(20)21-4)13(11(3)22-16)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.409 g/mol  logS: -5.08438  SlogP: 4.10462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653235  Sterimol/B1: 2.39968  Sterimol/B2: 2.69717  Sterimol/B3: 4.03818
  Sterimol/B4: 9.10654  Sterimol/L: 16.1727 
 
 Surface and Volume Properties
  Accessible surface: 567.177  Positive charged surface: 355.27  Negative charged surface: 211.907  Volume: 308.625
  Hydrophobic surface: 470.727  Hydrophilic surface: 96.45
 
 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.