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PEAKDALE-ZINC01495759

 MMsINC code: MMs02609611
Type: Ionized
Formula: C20H27N4O2S+
SMILES:   S(=O)(=O)(CC[NH+]1Cc2c(nc(nc2N2CCCC2)C)CC1)c1ccccc1
InChI:   InChI=1/C20H26N4O2S/c1-16-21-19-9-12-23(13-14-27(25,26)17-7-3-2-4-8-17)15-18(19)20(22-16)24-10-5-6-11-24/h2-4,7-8H,5-6,9-15H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.528 g/mol  logS: -3.18996  SlogP: 1.06649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049869  Sterimol/B1: 2.46202  Sterimol/B2: 3.06339  Sterimol/B3: 5.10768
  Sterimol/B4: 9.21304  Sterimol/L: 17.9874 
 
 Surface and Volume Properties
  Accessible surface: 668.831  Positive charged surface: 460.273  Negative charged surface: 208.559  Volume: 373.625
  Hydrophobic surface: 553.32  Hydrophilic surface: 115.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs02609610
PEAKDALE-ZINC01495759