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NIH-ZINC04257959

 MMsINC code: MMs02533687
Type: Neutral
Formula: C21H24N4O3S2
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)CN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H24N4O3S2/c1-30(27,28)17-7-8-18-19(13-17)29-21(22-18)23-20(26)15-25-11-9-24(10-12-25)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.58 g/mol  logS: -4.72703  SlogP: 2.7225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362847  Sterimol/B1: 2.70817  Sterimol/B2: 3.77069  Sterimol/B3: 4.45326
  Sterimol/B4: 7.47467  Sterimol/L: 20.652 
 
 Surface and Volume Properties
  Accessible surface: 717.437  Positive charged surface: 444.026  Negative charged surface: 273.411  Volume: 398.875
  Hydrophobic surface: 573.304  Hydrophilic surface: 144.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02533688
NIH-ZINC04257959