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ASINEX-ZINC06680356

 MMsINC code: MMs00444174
Type: Neutral
Formula: C14H16N2O4S2
SMILES:   s1cc(S(=O)(=O)N(CC)C)cc1C(=O)Nc1cc(O)ccc1
InChI:   InChI=1/C14H16N2O4S2/c1-3-16(2)22(19,20)12-8-13(21-9-12)14(18)15-10-5-4-6-11(17)7-10/h4-9,17H,3H2,1-2H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.424 g/mol  logS: -3.04036  SlogP: 2.3464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623005  Sterimol/B1: 2.24594  Sterimol/B2: 4.24978  Sterimol/B3: 4.74233
  Sterimol/B4: 6.35031  Sterimol/L: 16.3416 
 
 Surface and Volume Properties
  Accessible surface: 553.407  Positive charged surface: 303.074  Negative charged surface: 250.333  Volume: 294.125
  Hydrophobic surface: 382.722  Hydrophilic surface: 170.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.