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CHEMDIV-ZINC06797803

 MMsINC code: MMs01026283
Type: Neutral
Formula: C14H15NO2S
SMILES:   s1c(ccc1C(O)=O)CNc1ccc(cc1)CC
InChI:   InChI=1/C14H15NO2S/c1-2-10-3-5-11(6-4-10)15-9-12-7-8-13(18-12)14(16)17/h3-8,15H,2,9H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.345 g/mol  logS: -3.86737  SlogP: 3.88717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530306  Sterimol/B1: 2.47615  Sterimol/B2: 2.77303  Sterimol/B3: 4.18135
  Sterimol/B4: 4.35229  Sterimol/L: 17.3911 
 
 Surface and Volume Properties
  Accessible surface: 508.876  Positive charged surface: 285.489  Negative charged surface: 223.387  Volume: 248.5
  Hydrophobic surface: 366.67  Hydrophilic surface: 142.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01026284
CHEMDIV-ZINC06797803