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CHEMBLOCK-ZINC00269253

 MMsINC code: MMs00503815
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(NC(CC)(C(O)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H17NO4S/c1-2-16(15(18)19,13-9-5-3-6-10-13)17-22(20,21)14-11-7-4-8-12-14/h3-12,17H,2H2,1H3,(H,18,19)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -3.51558  SlogP: 2.6665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190126  Sterimol/B1: 2.53848  Sterimol/B2: 4.1213  Sterimol/B3: 4.60636
  Sterimol/B4: 7.02672  Sterimol/L: 13.5364 
 
 Surface and Volume Properties
  Accessible surface: 487.167  Positive charged surface: 254.715  Negative charged surface: 232.452  Volume: 283.25
  Hydrophobic surface: 366.206  Hydrophilic surface: 120.961
 
 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


MMs00503816
CHEMBLOCK-ZINC00269253