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PUBCHEM-ZINC06188333

 MMsINC code: MMs03589625
Type: Ionized
Formula: C20H25N4O2S2+
SMILES:   s1cccc1S(=O)(=O)N1CCC[NH+](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/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.578 g/mol  logS: -3.35341  SlogP: 2.0052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116982  Sterimol/B1: 2.52956  Sterimol/B2: 3.50506  Sterimol/B3: 4.36647
  Sterimol/B4: 8.57199  Sterimol/L: 16.7873 
 
 Surface and Volume Properties
  Accessible surface: 644.394  Positive charged surface: 406.384  Negative charged surface: 238.01  Volume: 391.75
  Hydrophobic surface: 544.212  Hydrophilic surface: 100.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03589624
PUBCHEM-ZINC06188333