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PUBCHEM-ZINC02137054

 MMsINC code: MMs02875726
Type: Neutral
Formula: C13H16N2O3S
SMILES:   S=C(Nc1ccc(cc1)C(OC)=O)NC(=O)C(C)C
InChI:   InChI=1/C13H16N2O3S/c1-8(2)11(16)15-13(19)14-10-6-4-9(5-7-10)12(17)18-3/h4-8H,1-3H3,(H2,14,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.348 g/mol  logS: -3.84309  SlogP: 1.9422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188391  Sterimol/B1: 2.70678  Sterimol/B2: 3.21512  Sterimol/B3: 3.42582
  Sterimol/B4: 4.88523  Sterimol/L: 17.3963 
 
 Surface and Volume Properties
  Accessible surface: 520.952  Positive charged surface: 338.219  Negative charged surface: 182.733  Volume: 258.875
  Hydrophobic surface: 337.626  Hydrophilic surface: 183.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.