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CHEMDIV-ZINC06819195

 MMsINC code: MMs01042706
Type: Neutral
Formula: C20H28N4O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)NCCN(CC)CC
InChI:   InChI=1/C20H28N4O3S/c1-4-23(5-2)13-11-21-20(25)19-14-17(15-22(19)3)28(26,27)24-12-10-16-8-6-7-9-18(16)24/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.535 g/mol  logS: -2.49476  SlogP: 2.20727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904984  Sterimol/B1: 2.49724  Sterimol/B2: 5.67303  Sterimol/B3: 6.54026
  Sterimol/B4: 7.54506  Sterimol/L: 17.246 
 
 Surface and Volume Properties
  Accessible surface: 701.945  Positive charged surface: 481.073  Negative charged surface: 220.871  Volume: 389.25
  Hydrophobic surface: 544.375  Hydrophilic surface: 157.57
 
 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


MMs01042707
CHEMDIV-ZINC06819195