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PUBCHEM-ZINC06794410

 MMsINC code: MMs03862225
Type: Neutral
Formula: C8H10N2OS
SMILES:   S(C)c1ccc(cc1)/C(=N\O)/N
InChI:   InChI=1/C8H10N2OS/c1-12-7-4-2-6(3-5-7)8(9)10-11/h2-5,11H,1H3,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.247 g/mol  logS: -2.47362  SlogP: 1.503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00807561  Sterimol/B1: 2.37445  Sterimol/B2: 2.37555  Sterimol/B3: 3.2187
  Sterimol/B4: 4.69207  Sterimol/L: 13.4123 
 
 Surface and Volume Properties
  Accessible surface: 374.704  Positive charged surface: 204.1  Negative charged surface: 170.604  Volume: 171.875
  Hydrophobic surface: 200.341  Hydrophilic surface: 174.363
 
 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.