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ASINEX-ZINC01317933

 MMsINC code: MMs00234438
Type: Neutral
Formula: C11H9NO4S
SMILES:   S1C(CC(O)=O)C(=O)N(c2ccccc2)C1=O
InChI:   InChI=1/C11H9NO4S/c13-9(14)6-8-10(15)12(11(16)17-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=35.8236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.262 g/mol  logS: -2.94273  SlogP: 1.7297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739817  Sterimol/B1: 3.19555  Sterimol/B2: 3.45093  Sterimol/B3: 4.06218
  Sterimol/B4: 4.53191  Sterimol/L: 14.3701 
 
 Surface and Volume Properties
  Accessible surface: 435.883  Positive charged surface: 210.231  Negative charged surface: 225.652  Volume: 209.875
  Hydrophobic surface: 231.371  Hydrophilic surface: 204.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00234439
ASINEX-ZINC01317933