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ASINEX-ZINC04953883

 MMsINC code: MMs00412432
Type: Ionized
Formula: C16H12N3O6S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)-c1oc(cc1)\C=C\1/C(=O)N(C)C(=O)N
C/1=O
InChI:   InChI=1/C16H13N3O6S/c1-19-15(21)12(14(20)18-16(19)22)8-10-4-7-13(25-10)9-2-5-11(6-3-9)26(17,23)24/h2-8H,1H3,(H3,17,18,20,22,23,24)/p-1/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.14546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.353 g/mol  logS: -5.10286  SlogP: 1.0098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390678  Sterimol/B1: 2.76366  Sterimol/B2: 3.57612  Sterimol/B3: 4.39859
  Sterimol/B4: 6.70763  Sterimol/L: 17.5157 
 
 Surface and Volume Properties
  Accessible surface: 582.744  Positive charged surface: 290.992  Negative charged surface: 291.752  Volume: 305.75
  Hydrophobic surface: 335.616  Hydrophilic surface: 247.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs00412431
ASINEX-ZINC04953883