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NCID-ZINC01607889

 MMsINC code: MMs02259511
Type: Neutral
Formula: C16H19NOS
SMILES:   s1c2c(cc1)C(OCCN(CC2)C)c1ccccc1
InChI:   InChI=1/C16H19NOS/c1-17-9-7-15-14(8-12-19-15)16(18-11-10-17)13-5-3-2-4-6-13/h2-6,8,12,16H,7,9-11H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.4 g/mol  logS: -3.15741  SlogP: 3.43747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244538  Sterimol/B1: 2.17598  Sterimol/B2: 4.3585  Sterimol/B3: 4.44605
  Sterimol/B4: 7.60547  Sterimol/L: 13.233 
 
 Surface and Volume Properties
  Accessible surface: 484.577  Positive charged surface: 319.816  Negative charged surface: 164.761  Volume: 273.875
  Hydrophobic surface: 481.642  Hydrophilic surface: 2.935
 
 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


MMs02259512
NCID-ZINC01607889