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ASINEX-ZINC06681458

 MMsINC code: MMs00444926
Type: Neutral
Formula: C15H18N2O5S2
SMILES:   s1cc(S(=O)(=O)N(CCOC)C)cc1C(=O)Nc1cc(O)ccc1
InChI:   InChI=1/C15H18N2O5S2/c1-17(6-7-22-2)24(20,21)13-9-14(23-10-13)15(19)16-11-4-3-5-12(18)8-11/h3-5,8-10,18H,6-7H2,1-2H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.45 g/mol  logS: -2.85579  SlogP: 1.9729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491194  Sterimol/B1: 2.16829  Sterimol/B2: 3.50212  Sterimol/B3: 5.43384
  Sterimol/B4: 6.41276  Sterimol/L: 17.9127 
 
 Surface and Volume Properties
  Accessible surface: 607.081  Positive charged surface: 381.552  Negative charged surface: 225.529  Volume: 317.5
  Hydrophobic surface: 468.054  Hydrophilic surface: 139.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.