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ASINEX-ZINC04323285

 MMsINC code: MMs00326052
Type: Neutral
Formula: C9H12N2O2S
SMILES:   S(=O)(=O)(\N=C\N(C)C)c1ccccc1
InChI:   InChI=1/C9H12N2O2S/c1-11(2)8-10-14(12,13)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: -1.69512  SlogP: 0.9652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110616  Sterimol/B1: 2.07968  Sterimol/B2: 3.61137  Sterimol/B3: 3.62999
  Sterimol/B4: 5.63375  Sterimol/L: 13.302 
 
 Surface and Volume Properties
  Accessible surface: 426.504  Positive charged surface: 278.951  Negative charged surface: 147.553  Volume: 195.625
  Hydrophobic surface: 351.745  Hydrophilic surface: 74.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.