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ASINEX-ZINC02843226

 MMsINC code: MMs00279144
Type: Ionized
Formula: C14H19N2O6S2-
SMILES:   S(=O)(=O)(N1CC(CCC1)C(OCC)=O)c1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C14H19N2O6S2/c1-2-22-14(17)11-4-3-9-16(10-11)24(20,21)13-7-5-12(6-8-13)23(15,18)19/h5-8,11H,2-4,9-10H2,1H3,(H-,15,18,19)/q-1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.3333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.446 g/mol  logS: -2.59368  SlogP: 0.622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156783  Sterimol/B1: 3.42161  Sterimol/B2: 3.68716  Sterimol/B3: 5.08823
  Sterimol/B4: 7.6247  Sterimol/L: 15.3164 
 
 Surface and Volume Properties
  Accessible surface: 576.711  Positive charged surface: 318.322  Negative charged surface: 258.389  Volume: 312.25
  Hydrophobic surface: 352.647  Hydrophilic surface: 224.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00279143
ASINEX-ZINC02843226