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PUBCHEM-ZINC02010708

 MMsINC code: MMs02848861
Type: Neutral
Formula: C19H25NOS
SMILES:   S(C)c1ccccc1C(OCCN(C)C)(C)c1ccccc1
InChI:   InChI=1/C19H25NOS/c1-19(21-15-14-20(2)3,16-10-6-5-7-11-16)17-12-8-9-13-18(17)22-4/h5-13H,14-15H2,1-4H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.481 g/mol  logS: -4.51548  SlogP: 4.5617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189095  Sterimol/B1: 2.02292  Sterimol/B2: 5.79728  Sterimol/B3: 5.90463
  Sterimol/B4: 6.78007  Sterimol/L: 14.1798 
 
 Surface and Volume Properties
  Accessible surface: 562.709  Positive charged surface: 405.299  Negative charged surface: 157.41  Volume: 330.875
  Hydrophobic surface: 540.357  Hydrophilic surface: 22.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02848862
PUBCHEM-ZINC02010708