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PUBCHEM-ZINC05197936

 MMsINC code: MMs03223332
Type: Neutral
Formula: C15H10N2O3S
SMILES:   s1c2c(cccc2)c(O)c1N=Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C15H10N2O3S/c18-13-11-3-1-2-4-12(11)21-14(13)17-16-10-7-5-9(6-8-10)15(19)20/h1-8,18H,(H,19,20)/b17-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.322 g/mol  logS: -4.69682  SlogP: 4.7205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00103888  Sterimol/B1: 2.11607  Sterimol/B2: 2.27118  Sterimol/B3: 3.48995
  Sterimol/B4: 4.7318  Sterimol/L: 17.6364 
 
 Surface and Volume Properties
  Accessible surface: 526.397  Positive charged surface: 262.871  Negative charged surface: 257.99  Volume: 260.125
  Hydrophobic surface: 385.309  Hydrophilic surface: 141.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03223333
PUBCHEM-ZINC05197936