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PUBCHEM-ZINC01915846

 MMsINC code: MMs02829724
Type: Neutral
Formula: C16H20N2O3S
SMILES:   S(C=1N(COCC)C(=O)NC(=O)C=1C(C)C)c1ccccc1
InChI:   InChI=1/C16H20N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h5-9,11H,4,10H2,1-3H3,(H,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.413 g/mol  logS: -4.7003  SlogP: 3.1921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291758  Sterimol/B1: 2.77044  Sterimol/B2: 5.64997  Sterimol/B3: 5.8507
  Sterimol/B4: 6.26426  Sterimol/L: 12.564 
 
 Surface and Volume Properties
  Accessible surface: 539.984  Positive charged surface: 336.478  Negative charged surface: 203.506  Volume: 300.75
  Hydrophobic surface: 355.057  Hydrophilic surface: 184.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.