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CHEMDIV-ZINC02931457

 MMsINC code: MMs00893605
Type: Ionized
Formula: C20H23FN5OS+
SMILES:   s1c2ncnc(N3CC[NH+](CC3)CC)c2c(C)c1C(=O)Nc1ccccc1F
InChI:   InChI=1/C20H22FN5OS/c1-3-25-8-10-26(11-9-25)18-16-13(2)17(28-20(16)23-12-22-18)19(27)24-15-7-5-4-6-14(15)21/h4-7,12H,3,8-11H2,1-2H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.502 g/mol  logS: -5.71925  SlogP: 2.11592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293072  Sterimol/B1: 2.44193  Sterimol/B2: 2.73306  Sterimol/B3: 4.14772
  Sterimol/B4: 9.36181  Sterimol/L: 19.0627 
 
 Surface and Volume Properties
  Accessible surface: 646.379  Positive charged surface: 423.776  Negative charged surface: 217.949  Volume: 374.375
  Hydrophobic surface: 491.958  Hydrophilic surface: 154.421
 
 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:


MMs00893604
CHEMDIV-ZINC02931457