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ASINEX-ZINC06680414

 MMsINC code: MMs00444228
Type: Neutral
Formula: C15H18N2O4S2
SMILES:   s1cc(S(=O)(=O)N(CC)CC)cc1C(=O)Nc1ccccc1O
InChI:   InChI=1/C15H18N2O4S2/c1-3-17(4-2)23(20,21)11-9-14(22-10-11)15(19)16-12-7-5-6-8-13(12)18/h5-10,18H,3-4H2,1-2H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.451 g/mol  logS: -3.36757  SlogP: 2.7365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689902  Sterimol/B1: 2.37018  Sterimol/B2: 2.39098  Sterimol/B3: 5.27961
  Sterimol/B4: 6.50327  Sterimol/L: 16.5901 
 
 Surface and Volume Properties
  Accessible surface: 576.673  Positive charged surface: 310.744  Negative charged surface: 265.929  Volume: 309
  Hydrophobic surface: 397.287  Hydrophilic surface: 179.386
 
 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.