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OTAVA-ZINC00078895

 MMsINC code: MMs02553874
Type: Neutral
Formula: C18H21NO4S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C18H21NO4S/c1-13(2)14-8-10-16(11-9-14)24(22,23)19-17(12-18(20)21)15-6-4-3-5-7-15/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.435 g/mol  logS: -4.37288  SlogP: 3.3998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148821  Sterimol/B1: 2.83753  Sterimol/B2: 3.67892  Sterimol/B3: 4.7469
  Sterimol/B4: 6.72021  Sterimol/L: 15.6364 
 
 Surface and Volume Properties
  Accessible surface: 541.157  Positive charged surface: 329.259  Negative charged surface: 211.899  Volume: 324.875
  Hydrophobic surface: 349.829  Hydrophilic surface: 191.328
 
 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


MMs02553875
OTAVA-ZINC00078895