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ASINEX-ZINC01357828

 MMsINC code: MMs00244960
Type: Neutral
Formula: C14H20N2O6S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)CC)CC1)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C14H20N2O6S2/c1-3-23(18,19)15-8-10-16(11-9-15)24(20,21)13-6-4-12(5-7-13)14(17)22-2/h4-7H,3,8-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.454 g/mol  logS: -2.04026  SlogP: 0.1292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671589  Sterimol/B1: 3.02507  Sterimol/B2: 3.13268  Sterimol/B3: 5.50077
  Sterimol/B4: 5.66597  Sterimol/L: 19.4886 
 
 Surface and Volume Properties
  Accessible surface: 585.625  Positive charged surface: 373.581  Negative charged surface: 212.044  Volume: 317.25
  Hydrophobic surface: 417.784  Hydrophilic surface: 167.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.