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ASINEX-ZINC00241089

 MMsINC code: MMs00097206
Type: Neutral
Formula: C9H9NO4S
SMILES:   S1(=O)(=O)N(CCO)C(=O)c2c1cccc2
InChI:   InChI=1/C9H9NO4S/c11-6-5-10-9(12)7-3-1-2-4-8(7)15(10,13)14/h1-4,11H,5-6H2

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Potential Energy
Epot(MMFF94)=23.2498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.24 g/mol  logS: -1.62393  SlogP: -0.1766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950102  Sterimol/B1: 3.09271  Sterimol/B2: 3.14482  Sterimol/B3: 3.88436
  Sterimol/B4: 4.73714  Sterimol/L: 11.9746 
 
 Surface and Volume Properties
  Accessible surface: 392.227  Positive charged surface: 220.621  Negative charged surface: 171.606  Volume: 184.875
  Hydrophobic surface: 251.66  Hydrophilic surface: 140.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.