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CHEMDIV-ZINC05022569

 MMsINC code: MMs00979521
Type: Ionized
Formula: C21H27FN5OS+
SMILES:   s1c2n(nc(c2cc1C(=O)NCCC[NH+]1CCN(CC1)C)-c1ccccc1F)C
InChI:   InChI=1/C21H26FN5OS/c1-25-10-12-27(13-11-25)9-5-8-23-20(28)18-14-16-19(24-26(2)21(16)29-18)15-6-3-4-7-17(15)22/h3-4,6-7,14H,5,8-13H2,1-2H3,(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -5.09107  SlogP: 1.7503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552668  Sterimol/B1: 2.1568  Sterimol/B2: 2.51688  Sterimol/B3: 5.72174
  Sterimol/B4: 9.33843  Sterimol/L: 20.038 
 
 Surface and Volume Properties
  Accessible surface: 728.236  Positive charged surface: 524.745  Negative charged surface: 199.053  Volume: 398
  Hydrophobic surface: 638.857  Hydrophilic surface: 89.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00979520
CHEMDIV-ZINC05022569