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PUBCHEM-ZINC00312684

 MMsINC code: MMs02652612
Type: Neutral
Formula: C9H12N2O3S
SMILES:   S(=O)(=O)(N(C)C)c1ccccc1\C=N\O
InChI:   InChI=1/C9H12N2O3S/c1-11(2)15(13,14)9-6-4-3-5-8(9)7-10-12/h3-7,12H,1-2H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.272 g/mol  logS: -1.11977  SlogP: 0.745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153742  Sterimol/B1: 2.17057  Sterimol/B2: 4.83457  Sterimol/B3: 5.01369
  Sterimol/B4: 5.81421  Sterimol/L: 10.6294 
 
 Surface and Volume Properties
  Accessible surface: 403.074  Positive charged surface: 277.146  Negative charged surface: 125.928  Volume: 200
  Hydrophobic surface: 285.786  Hydrophilic surface: 117.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.