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PUBCHEM-ZINC03726622

 MMsINC code: MMs03058666
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.475 g/mol  logS: -4.49082  SlogP: 4  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.370042  Sterimol/B1: 2.9331  Sterimol/B2: 6.09846  Sterimol/B3: 6.11346
  Sterimol/B4: 6.6413  Sterimol/L: 11.8638 
 
 Surface and Volume Properties
  Accessible surface: 560.957  Positive charged surface: 386.477  Negative charged surface: 172.902  Volume: 330.875
  Hydrophobic surface: 527.862  Hydrophilic surface: 33.095
 
 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


MMs03058667
PUBCHEM-ZINC03726622