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CHEMDIV-ZINC00419988

 MMsINC code: MMs00850104
Type: Neutral
Formula: C16H15NO4S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C16H15NO4S/c1-11-10-13-4-2-3-5-15(13)17(11)22(20,21)14-8-6-12(7-9-14)16(18)19/h2-9,11H,10H2,1H3,(H,18,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=67.8929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.365 g/mol  logS: -3.60278  SlogP: 2.52467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141182  Sterimol/B1: 2.43957  Sterimol/B2: 2.92572  Sterimol/B3: 4.99946
  Sterimol/B4: 7.52931  Sterimol/L: 14.0937 
 
 Surface and Volume Properties
  Accessible surface: 503.208  Positive charged surface: 268.521  Negative charged surface: 234.687  Volume: 282.5
  Hydrophobic surface: 338.527  Hydrophilic surface: 164.681
 
 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


MMs00850105
CHEMDIV-ZINC00419988