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CHEMDIV-ZINC06797854

 MMsINC code: MMs01026357
Type: Neutral
Formula: C15H17NO3S
SMILES:   s1c(CNc2ccc(OCC)cc2)c(cc1C(O)=O)C
InChI:   InChI=1/C15H17NO3S/c1-3-19-12-6-4-11(5-7-12)16-9-14-10(2)8-13(20-14)15(17)18/h4-8,16H,3,9H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -3.41629  SlogP: 4.03192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530173  Sterimol/B1: 2.7528  Sterimol/B2: 4.05837  Sterimol/B3: 4.34737
  Sterimol/B4: 4.57111  Sterimol/L: 18.3539 
 
 Surface and Volume Properties
  Accessible surface: 551.746  Positive charged surface: 321.291  Negative charged surface: 230.455  Volume: 275.75
  Hydrophobic surface: 401.761  Hydrophilic surface: 149.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01026358
CHEMDIV-ZINC06797854