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ASINEX-ZINC00187388

 MMsINC code: MMs00087934
Type: Neutral
Formula: C8H9NO4S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.02996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.229 g/mol  logS: -1.2187  SlogP: 0.0495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142117  Sterimol/B1: 2.67268  Sterimol/B2: 3.08063  Sterimol/B3: 4.73614
  Sterimol/B4: 5.41724  Sterimol/L: 11.9265 
 
 Surface and Volume Properties
  Accessible surface: 386.172  Positive charged surface: 190.68  Negative charged surface: 195.492  Volume: 177.25
  Hydrophobic surface: 200.419  Hydrophilic surface: 185.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00087935
ASINEX-ZINC00187388