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PUBCHEM-ZINC06505376

 MMsINC code: MMs03774481
Type: Neutral
Formula: C10H8N2O3S
SMILES:   S1\C(=C\c2cc(O)c(O)cc2)\C(=O)N=C1N
InChI:   InChI=1/C10H8N2O3S/c11-10-12-9(15)8(16-10)4-5-1-2-6(13)7(14)3-5/h1-4,13-14H,(H2,11,12,15)/b8-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.251 g/mol  logS: -2.56752  SlogP: 1.0268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332523  Sterimol/B1: 2.3097  Sterimol/B2: 2.5119  Sterimol/B3: 3.01808
  Sterimol/B4: 5.88993  Sterimol/L: 13.6056 
 
 Surface and Volume Properties
  Accessible surface: 414.341  Positive charged surface: 230.117  Negative charged surface: 184.224  Volume: 196.875
  Hydrophobic surface: 144.59  Hydrophilic surface: 269.751
 
 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: no related molecules available.