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ASINEX-ZINC01325221

 MMsINC code: MMs00234841
Type: Ionized
Formula: C14H19N2O6S2-
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)[O-])c1ccc(S(=O)(=O)N(C)C)cc1
InChI:   InChI=1/C14H20N2O6S2/c1-15(2)23(19,20)12-5-7-13(8-6-12)24(21,22)16-9-3-4-11(10-16)14(17)18/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18)/p-1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.0373329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.446 g/mol  logS: -1.77715  SlogP: -0.9125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141969  Sterimol/B1: 3.68017  Sterimol/B2: 4.40323  Sterimol/B3: 4.93796
  Sterimol/B4: 5.81342  Sterimol/L: 13.8852 
 
 Surface and Volume Properties
  Accessible surface: 543.212  Positive charged surface: 322.142  Negative charged surface: 221.07  Volume: 315.625
  Hydrophobic surface: 334.027  Hydrophilic surface: 209.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs00234840
ASINEX-ZINC01325221