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PUBCHEM-ZINC06258011

 MMsINC code: MMs03643697
Type: Ionized
Formula: C15H15N2O5S-
SMILES:   S(=O)(=O)(NC(C(O)c1ccccc1)C(=O)[O-])c1ccccc1N
InChI:   InChI=1/C15H16N2O5S/c16-11-8-4-5-9-12(11)23(21,22)17-13(15(19)20)14(18)10-6-2-1-3-7-10/h1-9,13-14,17-18H,16H2,(H,19,20)/p-1/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=49.1899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.36 g/mol  logS: -2.76539  SlogP: -0.5053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130272  Sterimol/B1: 2.91048  Sterimol/B2: 4.01984  Sterimol/B3: 5.20065
  Sterimol/B4: 5.2888  Sterimol/L: 14.6429 
 
 Surface and Volume Properties
  Accessible surface: 517.685  Positive charged surface: 252.791  Negative charged surface: 264.893  Volume: 288.125
  Hydrophobic surface: 325.07  Hydrophilic surface: 192.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03643696
PUBCHEM-ZINC06258011