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PUBCHEM-ZINC05235729

 MMsINC code: MMs03226792
Type: Neutral
Formula: C19H18N2O5S
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C\C(OC)=O
InChI:   InChI=1/C19H18N2O5S/c1-4-26-18(24)15-11(2)20-19-21(16(15)12-8-6-5-7-9-12)17(23)13(27-19)10-14(22)25-3/h5-10,16H,4H2,1-3H3/b13-10-/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=60.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.428 g/mol  logS: -4.96015  SlogP: 2.6622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771269  Sterimol/B1: 2.46244  Sterimol/B2: 4.45442  Sterimol/B3: 5.86888
  Sterimol/B4: 6.93327  Sterimol/L: 18.2914 
 
 Surface and Volume Properties
  Accessible surface: 605.428  Positive charged surface: 386.691  Negative charged surface: 218.736  Volume: 345.125
  Hydrophobic surface: 443.627  Hydrophilic surface: 161.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.