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PUBCHEM-ZINC06188333

 MMsINC code: MMs03589624
Type: Neutral
Formula: C20H24N4O2S2
SMILES:   s1cccc1S(=O)(=O)N1CCCN(CC1)Cc1nccn1Cc1ccccc1
InChI:   InChI=1/C20H24N4O2S2/c25-28(26,20-8-4-15-27-20)24-11-5-10-22(13-14-24)17-19-21-9-12-23(19)16-18-6-2-1-3-7-18/h1-4,6-9,12,15H,5,10-11,13-14,16-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.57 g/mol  logS: -3.3778  SlogP: 3.4223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872206  Sterimol/B1: 2.44278  Sterimol/B2: 3.67048  Sterimol/B3: 4.37205
  Sterimol/B4: 8.26603  Sterimol/L: 18.9551 
 
 Surface and Volume Properties
  Accessible surface: 647.389  Positive charged surface: 391.409  Negative charged surface: 255.98  Volume: 384
  Hydrophobic surface: 562.077  Hydrophilic surface: 85.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03589625
PUBCHEM-ZINC06188333