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PUBCHEM-ZINC06438873

 MMsINC code: MMs03729360
Type: Neutral
Formula: C16H15N3O4S
SMILES:   S1\C(\NC(=O)C1C)=C(/C(OCC)=O)\c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C16H15N3O4S/c1-3-22-16(21)11(15-17-12(20)9(2)24-15)14-19-18-13(23-14)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,17,20)/b15-11+/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=53.5635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.379 g/mol  logS: -6.17009  SlogP: 2.2198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178737  Sterimol/B1: 2.56895  Sterimol/B2: 2.99703  Sterimol/B3: 3.0296
  Sterimol/B4: 9.32234  Sterimol/L: 16.7286 
 
 Surface and Volume Properties
  Accessible surface: 574.112  Positive charged surface: 338.587  Negative charged surface: 235.525  Volume: 306.125
  Hydrophobic surface: 355.462  Hydrophilic surface: 218.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03729361
PUBCHEM-ZINC06438873