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ASINEX-ZINC06680466

 MMsINC code: MMs00444270
Type: Neutral
Formula: C16H18N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1cc(O)ccc1
InChI:   InChI=1/C16H18N2O4S2/c19-13-6-4-5-12(9-13)17-16(20)15-10-14(11-23-15)24(21,22)18-7-2-1-3-8-18/h4-6,9-11,19H,1-3,7-8H2,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.462 g/mol  logS: -3.4673  SlogP: 2.8806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338608  Sterimol/B1: 3.0943  Sterimol/B2: 4.18411  Sterimol/B3: 4.54208
  Sterimol/B4: 5.312  Sterimol/L: 17.8731 
 
 Surface and Volume Properties
  Accessible surface: 588.99  Positive charged surface: 331.312  Negative charged surface: 257.678  Volume: 315
  Hydrophobic surface: 441.189  Hydrophilic surface: 147.801
 
 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.