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PUBCHEM-ZINC06762394

 MMsINC code: MMs03855780
Type: Ionized
Formula: C22H32N6S+2
SMILES:   s1cccc1Cn1nnnc1C([NH+]1CC[NH+](CC1)Cc1ccccc1)CC(C)C
InChI:   InChI=1/C22H30N6S/c1-18(2)15-21(22-23-24-25-28(22)17-20-9-6-14-29-20)27-12-10-26(11-13-27)16-19-7-4-3-5-8-19/h3-9,14,18,21H,10-13,15-17H2,1-2H3/p+2/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.606 g/mol  logS: -3.83258  SlogP: 1.482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109041  Sterimol/B1: 2.45658  Sterimol/B2: 4.03908  Sterimol/B3: 4.88021
  Sterimol/B4: 8.75491  Sterimol/L: 18.2186 
 
 Surface and Volume Properties
  Accessible surface: 684.462  Positive charged surface: 424.361  Negative charged surface: 226.31  Volume: 422.375
  Hydrophobic surface: 580.885  Hydrophilic surface: 103.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs03855779
PUBCHEM-ZINC06762394