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PUBCHEM-ZINC06870261

 MMsINC code: MMs03884078
Type: Neutral
Formula: C20H22N2O2S
SMILES:   s1cccc1COc1ccc(cc1OCC)CNCc1cccnc1
InChI:   InChI=1/C20H22N2O2S/c1-2-23-20-11-16(12-22-14-17-5-3-9-21-13-17)7-8-19(20)24-15-18-6-4-10-25-18/h3-11,13,22H,2,12,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -3.63768  SlogP: 5.2098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813691  Sterimol/B1: 2.41875  Sterimol/B2: 3.90101  Sterimol/B3: 4.68749
  Sterimol/B4: 8.73351  Sterimol/L: 19.0543 
 
 Surface and Volume Properties
  Accessible surface: 676.806  Positive charged surface: 439.36  Negative charged surface: 237.446  Volume: 351.375
  Hydrophobic surface: 597.792  Hydrophilic surface: 79.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03884079
PUBCHEM-ZINC06870261