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CHEMBLOCK-ZINC00091169

 MMsINC code: MMs00496260
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-/m0/s1

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Potential Energy
Epot(MMFF94)=39.5104 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: 0.112807  Sterimol/B1: 3.45282  Sterimol/B2: 3.97132  Sterimol/B3: 4.48792
  Sterimol/B4: 4.65187  Sterimol/L: 14.4946 
 
 Surface and Volume Properties
  Accessible surface: 485.647  Positive charged surface: 238.664  Negative charged surface: 246.983  Volume: 254
  Hydrophobic surface: 346.775  Hydrophilic surface: 138.872
 
 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


MMs00496261
CHEMBLOCK-ZINC00091169