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ASINEX-ZINC06680262

 MMsINC code: MMs00444101
Type: Neutral
Formula: C8H12N2O3S2
SMILES:   s1cc(S(=O)(=O)N(C)C)cc1C(=O)NC
InChI:   InChI=1/C8H12N2O3S2/c1-9-8(11)7-4-6(5-14-7)15(12,13)10(2)3/h4-5H,1-3H3,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.93674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.327 g/mol  logS: -1.25124  SlogP: 0.358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072862  Sterimol/B1: 3.0399  Sterimol/B2: 3.36973  Sterimol/B3: 4.35387
  Sterimol/B4: 4.60812  Sterimol/L: 13.8229 
 
 Surface and Volume Properties
  Accessible surface: 434.268  Positive charged surface: 279.249  Negative charged surface: 155.019  Volume: 209.375
  Hydrophobic surface: 320.558  Hydrophilic surface: 113.71
 
 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.