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ENAMINE-ZINC03888546

 MMsINC code: MMs01529605
Type: Neutral
Formula: C9H11NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1)CCC(O)=O
InChI:   InChI=1/C9H11NO4S/c11-9(12)6-7-15(13,14)10-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)

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Potential Energy
Epot(MMFF94)=0.875605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.256 g/mol  logS: -1.10062  SlogP: 0.903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138835  Sterimol/B1: 2.66314  Sterimol/B2: 3.05796  Sterimol/B3: 3.97806
  Sterimol/B4: 5.93023  Sterimol/L: 12.2059 
 
 Surface and Volume Properties
  Accessible surface: 415.084  Positive charged surface: 227.344  Negative charged surface: 187.74  Volume: 193.125
  Hydrophobic surface: 232.624  Hydrophilic surface: 182.46
 
 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


MMs01529606
ENAMINE-ZINC03888546