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IFLAB-ZINC02458536

 MMsINC code: MMs01991387
Type: Neutral
Formula: C11H8N2O3S
SMILES:   S1\C(=C\c2ccc(cc2)C(O)=O)\C(=O)N=C1N
InChI:   InChI=1/C11H8N2O3S/c12-11-13-9(14)8(17-11)5-6-1-3-7(4-2-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14)/b8-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.262 g/mol  logS: -3.26082  SlogP: 1.3138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253916  Sterimol/B1: 2.097  Sterimol/B2: 3.25345  Sterimol/B3: 3.33998
  Sterimol/B4: 4.58961  Sterimol/L: 15.1164 
 
 Surface and Volume Properties
  Accessible surface: 429.645  Positive charged surface: 227.373  Negative charged surface: 202.272  Volume: 208.375
  Hydrophobic surface: 156.766  Hydrophilic surface: 272.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01991388
IFLAB-ZINC02458536