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PUBCHEM-ZINC03622753

 MMsINC code: MMs03024781
Type: Neutral
Formula: C18H21NOS
SMILES:   s1c2c(c3c1cccc3)cccc2COCCCN(C)C
InChI:   InChI=1/C18H21NOS/c1-19(2)11-6-12-20-13-14-7-5-9-16-15-8-3-4-10-17(15)21-18(14)16/h3-5,7-10H,6,11-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.438 g/mol  logS: -4.94785  SlogP: 4.7892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151571  Sterimol/B1: 2.40812  Sterimol/B2: 3.75929  Sterimol/B3: 3.88724
  Sterimol/B4: 5.8655  Sterimol/L: 19.3596 
 
 Surface and Volume Properties
  Accessible surface: 584.473  Positive charged surface: 398.866  Negative charged surface: 173.103  Volume: 308.375
  Hydrophobic surface: 575.189  Hydrophilic surface: 9.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03024782
PUBCHEM-ZINC03622753