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PUBCHEM-ZINC03708615

 MMsINC code: MMs03052844
Type: Neutral
Formula: C20H22N2O2S
SMILES:   s1cc(nc1CCNC)-c1cc(OC)c(OCc2ccccc2)cc1
InChI:   InChI=1/C20H22N2O2S/c1-21-11-10-20-22-17(14-25-20)16-8-9-18(19(12-16)23-2)24-13-15-6-4-3-5-7-15/h3-9,12,14,21H,10-11,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -4.15214  SlogP: 4.42597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391937  Sterimol/B1: 2.12748  Sterimol/B2: 2.70117  Sterimol/B3: 4.65792
  Sterimol/B4: 8.44515  Sterimol/L: 20.5559 
 
 Surface and Volume Properties
  Accessible surface: 668.257  Positive charged surface: 455.604  Negative charged surface: 212.653  Volume: 349.75
  Hydrophobic surface: 624.099  Hydrophilic surface: 44.158
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03052845
PUBCHEM-ZINC03708615