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ASINEX-ZINC02489423

 MMsINC code: MMs00273186
Type: Neutral
Formula: C9H11NO3S
SMILES:   s1cccc1C(=O)NCCCC(O)=O
InChI:   InChI=1/C9H11NO3S/c11-8(12)4-1-5-10-9(13)7-3-2-6-14-7/h2-3,6H,1,4-5H2,(H,10,13)(H,11,12)

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Potential Energy
Epot(MMFF94)=2.9729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.257 g/mol  logS: -1.41721  SlogP: 1.3427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141921  Sterimol/B1: 2.37455  Sterimol/B2: 2.37626  Sterimol/B3: 3.66577
  Sterimol/B4: 3.90397  Sterimol/L: 15.3672 
 
 Surface and Volume Properties
  Accessible surface: 426.128  Positive charged surface: 230.771  Negative charged surface: 195.356  Volume: 189.75
  Hydrophobic surface: 278.846  Hydrophilic surface: 147.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00273187
ASINEX-ZINC02489423