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ASINEX-ZINC00091132

 MMsINC code: MMs00073352
Type: Neutral
Formula: C9H11NO5S
SMILES:   S(=O)(=O)(NCC(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C9H11NO5S/c1-15-7-2-4-8(5-3-7)16(13,14)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=22.7711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.255 g/mol  logS: -1.26908  SlogP: 0.0581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972671  Sterimol/B1: 2.87855  Sterimol/B2: 3.04703  Sterimol/B3: 4.29251
  Sterimol/B4: 6.05924  Sterimol/L: 13.3741 
 
 Surface and Volume Properties
  Accessible surface: 434.38  Positive charged surface: 255.155  Negative charged surface: 179.225  Volume: 202.125
  Hydrophobic surface: 235.21  Hydrophilic surface: 199.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00073353
ASINEX-ZINC00091132