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MAYBRIDGE-ZINC00143593

 MMsINC code: MMs02140103
Type: Neutral
Formula: C9H11NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(OC)=O)C
InChI:   InChI=1/C9H11NO4S/c1-14-9(11)7-4-3-5-8(6-7)10-15(2,12)13/h3-6,10H,1-2H3

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Potential Energy
Epot(MMFF94)=33.7247 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: 0.0840869  Sterimol/B1: 2.97876  Sterimol/B2: 3.15272  Sterimol/B3: 3.50846
  Sterimol/B4: 5.3302  Sterimol/L: 13.6009 
 
 Surface and Volume Properties
  Accessible surface: 421.917  Positive charged surface: 252.987  Negative charged surface: 168.931  Volume: 196.625
  Hydrophobic surface: 291.25  Hydrophilic surface: 130.667
 
 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.