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ASINEX-ZINC04501577

 MMsINC code: MMs00343765
Type: Neutral
Formula: C17H17NO6S
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)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=44.0628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.39 g/mol  logS: -3.72461  SlogP: 1.9499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597025  Sterimol/B1: 3.24829  Sterimol/B2: 3.25497  Sterimol/B3: 4.22434
  Sterimol/B4: 5.8881  Sterimol/L: 18.9318 
 
 Surface and Volume Properties
  Accessible surface: 583.372  Positive charged surface: 292.427  Negative charged surface: 280.688  Volume: 314.875
  Hydrophobic surface: 341.197  Hydrophilic surface: 242.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00343766
ASINEX-ZINC04501577