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CHEMDIV-ZINC06819164

 MMsINC code: MMs01042673
Type: Neutral
Formula: C20H24N4O4S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C20H24N4O4S/c1-22-13-16(29(27,28)24-11-8-14-4-2-3-5-17(14)24)12-18(22)20(26)23-9-6-15(7-10-23)19(21)25/h2-5,12-13,15H,6-11H2,1H3,(H2,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.502 g/mol  logS: -2.42388  SlogP: 1.47317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107178  Sterimol/B1: 2.42029  Sterimol/B2: 2.70578  Sterimol/B3: 6.2613
  Sterimol/B4: 9.53566  Sterimol/L: 15.7742 
 
 Surface and Volume Properties
  Accessible surface: 641.178  Positive charged surface: 419.553  Negative charged surface: 221.625  Volume: 373.75
  Hydrophobic surface: 444.599  Hydrophilic surface: 196.579
 
 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.