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CHEMDIV-ZINC02406394

 MMsINC code: MMs00875161
Type: Ionized
Formula: C22H30N5OS+
SMILES:   s1c2c(ncnc2NCC[NH+]2CCOCC2)c2c3c(CCCC3)c(nc12)C(C)C
InChI:   InChI=1/C22H29N5OS/c1-14(2)18-16-6-4-3-5-15(16)17-19-20(29-22(17)26-18)21(25-13-24-19)23-7-8-27-9-11-28-12-10-27/h13-14H,3-12H2,1-2H3,(H,23,24,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.582 g/mol  logS: -5.66243  SlogP: 2.56864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243494  Sterimol/B1: 2.17079  Sterimol/B2: 2.50943  Sterimol/B3: 4.51457
  Sterimol/B4: 8.96865  Sterimol/L: 19.6026 
 
 Surface and Volume Properties
  Accessible surface: 705.868  Positive charged surface: 568.065  Negative charged surface: 132.267  Volume: 405.5
  Hydrophobic surface: 547.878  Hydrophilic surface: 157.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00875160
CHEMDIV-ZINC02406394