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ASINEX-ZINC04501577

 MMsINC code: MMs00343766
Type: Ionized
Formula: C17H15NO6S-2
SMILES:   S(=O)(=O)(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C17H17NO6S/c19-16(20)11-10-15(17(21)22)18-25(23,24)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15,18H,10-11H2,(H,19,20)(H,21,22)/p-2/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=55.9655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.374 g/mol  logS: -4.24551  SlogP: -0.7195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584539  Sterimol/B1: 3.40725  Sterimol/B2: 3.77302  Sterimol/B3: 3.89347
  Sterimol/B4: 6.34186  Sterimol/L: 18.2447 
 
 Surface and Volume Properties
  Accessible surface: 573.987  Positive charged surface: 258.029  Negative charged surface: 312.095  Volume: 312.125
  Hydrophobic surface: 345.727  Hydrophilic surface: 228.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs00343765
ASINEX-ZINC04501577