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CHEMDIV-ZINC06797861

 MMsINC code: MMs01026367
Type: Neutral
Formula: C15H17NO2S
SMILES:   s1c(CNc2cc(C)c(cc2)C)c(cc1C(O)=O)C
InChI:   InChI=1/C15H17NO2S/c1-9-4-5-12(6-10(9)2)16-8-14-11(3)7-13(19-14)15(17)18/h4-7,16H,8H2,1-3H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.372 g/mol  logS: -3.98654  SlogP: 4.25006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792867  Sterimol/B1: 3.01655  Sterimol/B2: 3.95022  Sterimol/B3: 4.54355
  Sterimol/B4: 4.56847  Sterimol/L: 16.1791 
 
 Surface and Volume Properties
  Accessible surface: 527.452  Positive charged surface: 290.738  Negative charged surface: 236.715  Volume: 267.375
  Hydrophobic surface: 407.365  Hydrophilic surface: 120.087
 
 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


MMs01026368
CHEMDIV-ZINC06797861