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CHEMBRIDGE-ZINC04657663

 MMsINC code: MMs00775011
Type: Neutral
Formula: C17H21NOS
SMILES:   S(C)c1ccc(cc1)CNC(C(O)c1ccccc1)C
InChI:   InChI=1/C17H21NOS/c1-13(17(19)15-6-4-3-5-7-15)18-12-14-8-10-16(20-2)11-9-14/h3-11,13,17-19H,12H2,1-2H3/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.427 g/mol  logS: -4.03935  SlogP: 3.9821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927855  Sterimol/B1: 1.98834  Sterimol/B2: 3.50558  Sterimol/B3: 3.79911
  Sterimol/B4: 8.86561  Sterimol/L: 15.1877 
 
 Surface and Volume Properties
  Accessible surface: 546.743  Positive charged surface: 315.881  Negative charged surface: 230.862  Volume: 297.25
  Hydrophobic surface: 440.549  Hydrophilic surface: 106.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00775012
CHEMBRIDGE-ZINC04657663