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IFLAB-ZINC03961144

 MMsINC code: MMs02007313
Type: Neutral
Formula: C8H6N2O2S
SMILES:   S1\C(=C/c2occc2)\C(=O)NC1=N
InChI:   InChI=1/C8H6N2O2S/c9-8-10-7(11)6(13-8)4-5-2-1-3-12-5/h1-4H,(H2,9,10,11)/b6-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.915504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.214 g/mol  logS: -3.04299  SlogP: 1.41827  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.13217e-07  Sterimol/B1: 2.177  Sterimol/B2: 2.193  Sterimol/B3: 3.62176
  Sterimol/B4: 4.644  Sterimol/L: 12.0541 
 
 Surface and Volume Properties
  Accessible surface: 365.081  Positive charged surface: 176.75  Negative charged surface: 188.331  Volume: 163.75
  Hydrophobic surface: 182.662  Hydrophilic surface: 182.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.