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CHEMDIV-ZINC06797827

 MMsINC code: MMs01026318
Type: Neutral
Formula: C15H17NO2S
SMILES:   s1c(ccc1C(O)=O)CNc1ccc(cc1)C(C)C
InChI:   InChI=1/C15H17NO2S/c1-10(2)11-3-5-12(6-4-11)16-9-13-7-8-14(19-13)15(17)18/h3-8,10,16H,9H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.372 g/mol  logS: -4.38259  SlogP: 4.4482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540985  Sterimol/B1: 2.37873  Sterimol/B2: 2.51465  Sterimol/B3: 4.71635
  Sterimol/B4: 4.82632  Sterimol/L: 17.4396 
 
 Surface and Volume Properties
  Accessible surface: 532.816  Positive charged surface: 305.157  Negative charged surface: 227.659  Volume: 268.25
  Hydrophobic surface: 370.79  Hydrophilic surface: 162.026
 
 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


MMs01026319
CHEMDIV-ZINC06797827