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ASINEX-ZINC00801387

 MMsINC code: MMs00170343
Type: Neutral
Formula: C12H15NO4S
SMILES:   s1cccc1C(OCC(=O)NCC1OCCC1)=O
InChI:   InChI=1/C12H15NO4S/c14-11(13-7-9-3-1-5-16-9)8-17-12(15)10-4-2-6-18-10/h2,4,6,9H,1,3,5,7-8H2,(H,13,14)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=45.5917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.321 g/mol  logS: -2.44087  SlogP: 1.2001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019684  Sterimol/B1: 2.99382  Sterimol/B2: 3.08675  Sterimol/B3: 3.68584
  Sterimol/B4: 3.81112  Sterimol/L: 17.9725 
 
 Surface and Volume Properties
  Accessible surface: 517.227  Positive charged surface: 322.034  Negative charged surface: 195.194  Volume: 243.5
  Hydrophobic surface: 413.269  Hydrophilic surface: 103.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.