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PUBCHEM-ZINC06521930

 MMsINC code: MMs03780325
Type: Neutral
Formula: C16H20N2O4S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C)c1cc(cc(c1)C)C
InChI:   InChI=1/C16H20N2O4S/c1-10-6-11(2)8-13(7-10)23-15-12(3)14(20)17-16(21)18(15)9-22-5-4-19/h6-8,19H,4-5,9H2,1-3H3,(H,17,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -4.08795  SlogP: 2.14524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256216  Sterimol/B1: 2.40661  Sterimol/B2: 4.43938  Sterimol/B3: 6.69968
  Sterimol/B4: 6.80066  Sterimol/L: 13.4774 
 
 Surface and Volume Properties
  Accessible surface: 570.264  Positive charged surface: 367.899  Negative charged surface: 202.366  Volume: 310
  Hydrophobic surface: 385.807  Hydrophilic surface: 184.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.