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CHEMBLOCK-ZINC02552528

 MMsINC code: MMs00532913
Type: Neutral
Formula: C14H13NO4S
SMILES:   S(=O)(=O)(NC(C(O)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H13NO4S/c16-14(17)13(11-7-3-1-4-8-11)15-20(18,19)12-9-5-2-6-10-12/h1-10,13,15H,(H,16,17)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=39.2211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.327 g/mol  logS: -2.9866  SlogP: 1.8863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25689  Sterimol/B1: 2.31341  Sterimol/B2: 4.04509  Sterimol/B3: 4.15704
  Sterimol/B4: 7.23503  Sterimol/L: 11.7353 
 
 Surface and Volume Properties
  Accessible surface: 491.41  Positive charged surface: 239.581  Negative charged surface: 251.829  Volume: 257.125
  Hydrophobic surface: 341.331  Hydrophilic surface: 150.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00532914
CHEMBLOCK-ZINC02552528