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ASINEX-ZINC06680825

 MMsINC code: MMs00444527
Type: Neutral
Formula: C12H18N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCC
InChI:   InChI=1/C12H18N2O4S2/c1-2-3-13-12(15)11-8-10(9-19-11)20(16,17)14-4-6-18-7-5-14/h8-9H,2-7H2,1H3,(H,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.418 g/mol  logS: -2.0717  SlogP: 0.9088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461746  Sterimol/B1: 2.77847  Sterimol/B2: 3.87584  Sterimol/B3: 4.74474
  Sterimol/B4: 4.98225  Sterimol/L: 17.1763 
 
 Surface and Volume Properties
  Accessible surface: 536.461  Positive charged surface: 343.884  Negative charged surface: 192.577  Volume: 277.375
  Hydrophobic surface: 399.27  Hydrophilic surface: 137.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.