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PUBCHEM-ZINC03726623

 MMsINC code: MMs03058668
Type: Neutral
Formula: C20H22N2OS
SMILES:   s1cc(c2c1cccc2)C(N1CCNCC1)c1ccccc1OC
InChI:   InChI=1/C20H22N2OS/c1-23-18-8-4-2-7-16(18)20(22-12-10-21-11-13-22)17-14-24-19-9-5-3-6-15(17)19/h2-9,14,20-21H,10-13H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.475 g/mol  logS: -4.49082  SlogP: 4  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.380165  Sterimol/B1: 2.99432  Sterimol/B2: 5.78066  Sterimol/B3: 6.30189
  Sterimol/B4: 6.71284  Sterimol/L: 11.786 
 
 Surface and Volume Properties
  Accessible surface: 562.734  Positive charged surface: 385.077  Negative charged surface: 176.004  Volume: 332.25
  Hydrophobic surface: 533.907  Hydrophilic surface: 28.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03058669
PUBCHEM-ZINC03726623