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ASINEX-ZINC00029512

 MMsINC code: MMs00059816
Type: Neutral
Formula: C9H11NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(OC)=O)C
InChI:   InChI=1/C9H11NO4S/c1-14-9(11)7-5-3-4-6-8(7)10-15(2,12)13/h3-6,10H,1-2H3

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Potential Energy
Epot(MMFF94)=40.5632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -1.60459  SlogP: 0.8447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121909  Sterimol/B1: 3.04559  Sterimol/B2: 3.10264  Sterimol/B3: 3.85622
  Sterimol/B4: 6.40845  Sterimol/L: 11.5969 
 
 Surface and Volume Properties
  Accessible surface: 413.509  Positive charged surface: 243.434  Negative charged surface: 170.075  Volume: 193.75
  Hydrophobic surface: 302.943  Hydrophilic surface: 110.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.