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PUBCHEM-ZINC06261990

 MMsINC code: MMs03645180
Type: Neutral
Formula: C9H10N2O2S
SMILES:   S(=O)(=O)(N\N=C\C=C)c1ccccc1
InChI:   InChI=1/C9H10N2O2S/c1-2-8-10-11-14(12,13)9-6-4-3-5-7-9/h2-8,11H,1H2/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.257 g/mol  logS: -2.24097  SlogP: 1.1367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125479  Sterimol/B1: 2.95783  Sterimol/B2: 3.05635  Sterimol/B3: 4.61232
  Sterimol/B4: 5.97539  Sterimol/L: 12.2115 
 
 Surface and Volume Properties
  Accessible surface: 420.553  Positive charged surface: 208.53  Negative charged surface: 212.023  Volume: 189.875
  Hydrophobic surface: 270.707  Hydrophilic surface: 149.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.