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CHEMBLOCK-ZINC00051687

 MMsINC code: MMs00489363
Type: Neutral
Formula: C14H13NO4S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C14H13NO4S/c16-14(17)12-7-4-8-13(9-12)20(18,19)15-10-11-5-2-1-3-6-11/h1-9,15H,10H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=19.4012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.327 g/mol  logS: -2.96016  SlogP: 2.1297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132207  Sterimol/B1: 3.48286  Sterimol/B2: 3.95231  Sterimol/B3: 5.20527
  Sterimol/B4: 5.5742  Sterimol/L: 14.6561 
 
 Surface and Volume Properties
  Accessible surface: 512.16  Positive charged surface: 255.287  Negative charged surface: 256.873  Volume: 255.875
  Hydrophobic surface: 330.727  Hydrophilic surface: 181.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00489364
CHEMBLOCK-ZINC00051687