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ASINEX-ZINC00187388

 MMsINC code: MMs00087935
Type: Ionized
Formula: C8H8NO4S-
SMILES:   S(=O)(=O)(NCC(=O)[O-])c1ccccc1
InChI:   InChI=1/C8H9NO4S/c10-8(11)6-9-14(12,13)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.221 g/mol  logS: -1.47915  SlogP: -1.2852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34171  Sterimol/B1: 3.46983  Sterimol/B2: 3.52552  Sterimol/B3: 4.75208
  Sterimol/B4: 4.87221  Sterimol/L: 10.2135 
 
 Surface and Volume Properties
  Accessible surface: 367.405  Positive charged surface: 164.163  Negative charged surface: 203.242  Volume: 172.875
  Hydrophobic surface: 204.008  Hydrophilic surface: 163.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00087934
ASINEX-ZINC00187388