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PUBCHEM-ZINC06401544

 MMsINC code: MMs03707491
Type: Neutral
Formula: C18H20N2O4S
SMILES:   S(C(C(OCC)=O)C(OCC)=O)c1nc(cc(n1)C)-c1ccccc1
InChI:   InChI=1/C18H20N2O4S/c1-4-23-16(21)15(17(22)24-5-2)25-18-19-12(3)11-14(20-18)13-9-7-6-8-10-13/h6-11,15H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -6.09021  SlogP: 3.03892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141987  Sterimol/B1: 2.50764  Sterimol/B2: 2.56376  Sterimol/B3: 7.43639
  Sterimol/B4: 8.01124  Sterimol/L: 18.5367 
 
 Surface and Volume Properties
  Accessible surface: 652.417  Positive charged surface: 401.266  Negative charged surface: 245.626  Volume: 338.75
  Hydrophobic surface: 502.556  Hydrophilic surface: 149.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.