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ENAMINE-ZINC03886222

 MMsINC code: MMs01527743
Type: Neutral
Formula: C18H17NO4S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(O)=O)cccc2)\C=C\c1ccccc1
InChI:   InChI=1/C18H17NO4S/c20-18(21)17-12-15-8-4-5-9-16(15)13-19(17)24(22,23)11-10-14-6-2-1-3-7-14/h1-11,17H,12-13H2,(H,20,21)/b11-10+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.403 g/mol  logS: -3.46266  SlogP: 2.76497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465717  Sterimol/B1: 2.20611  Sterimol/B2: 3.51187  Sterimol/B3: 5.16688
  Sterimol/B4: 5.56391  Sterimol/L: 17.2571 
 
 Surface and Volume Properties
  Accessible surface: 547.801  Positive charged surface: 288.493  Negative charged surface: 259.308  Volume: 308.375
  Hydrophobic surface: 437.922  Hydrophilic surface: 109.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01527744
ENAMINE-ZINC03886222