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CHEMDIV-ZINC06729022

 MMsINC code: MMs01003154
Type: Neutral
Formula: C18H20N2O4S
SMILES:   S(=O)(=O)(Nc1ccc(OC)cc1)c1cc2CCN(c2cc1)C(=O)CC
InChI:   InChI=1/C18H20N2O4S/c1-3-18(21)20-11-10-13-12-16(8-9-17(13)20)25(22,23)19-14-4-6-15(24-2)7-5-14/h4-9,12,19H,3,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -3.5862  SlogP: 2.79507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820513  Sterimol/B1: 2.70768  Sterimol/B2: 3.66796  Sterimol/B3: 4.42856
  Sterimol/B4: 8.97918  Sterimol/L: 15.8452 
 
 Surface and Volume Properties
  Accessible surface: 598.253  Positive charged surface: 400.09  Negative charged surface: 198.163  Volume: 327.875
  Hydrophobic surface: 456.831  Hydrophilic surface: 141.422
 
 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: no related molecules available.