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CHEMDIV-ZINC06797850

 MMsINC code: MMs01026351
Type: Neutral
Formula: C15H17NO2S
SMILES:   s1c(CNc2ccc(cc2)CC)c(cc1C(O)=O)C
InChI:   InChI=1/C15H17NO2S/c1-3-11-4-6-12(7-5-11)16-9-14-10(2)8-13(19-14)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)=45.1662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.372 g/mol  logS: -4.02784  SlogP: 4.19559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563478  Sterimol/B1: 3.01173  Sterimol/B2: 3.39148  Sterimol/B3: 4.14084
  Sterimol/B4: 5.54441  Sterimol/L: 17.4192 
 
 Surface and Volume Properties
  Accessible surface: 530.991  Positive charged surface: 302.312  Negative charged surface: 228.679  Volume: 270.125
  Hydrophobic surface: 391.181  Hydrophilic surface: 139.81
 
 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


MMs01026352
CHEMDIV-ZINC06797850