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ASINEX-ZINC04897442

 MMsINC code: MMs00398128
Type: Neutral
Formula: C16H21NOS
SMILES:   s1cccc1COc1ccc(cc1)CNC(C)(C)C
InChI:   InChI=1/C16H21NOS/c1-16(2,3)17-11-13-6-8-14(9-7-13)18-12-15-5-4-10-19-15/h4-10,17H,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.416 g/mol  logS: -3.73196  SlogP: 4.748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485905  Sterimol/B1: 2.82106  Sterimol/B2: 2.98414  Sterimol/B3: 4.2064
  Sterimol/B4: 4.87999  Sterimol/L: 17.8608 
 
 Surface and Volume Properties
  Accessible surface: 559.719  Positive charged surface: 320.117  Negative charged surface: 239.602  Volume: 287.875
  Hydrophobic surface: 476.346  Hydrophilic surface: 83.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00398129
ASINEX-ZINC04897442