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CHEMDIV-ZINC05022597

 MMsINC code: MMs00979537
Type: Ionized
Formula: C21H28FN4OS+
SMILES:   s1c2n(nc(c2cc1C(=O)NCC[NH+](CCC)CCC)-c1ccccc1F)C
InChI:   InChI=1/C21H27FN4OS/c1-4-11-26(12-5-2)13-10-23-20(27)18-14-16-19(24-25(3)21(16)28-18)15-8-6-7-9-17(15)22/h6-9,14H,4-5,10-13H2,1-3H3,(H,23,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.546 g/mol  logS: -5.90053  SlogP: 3.2348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639937  Sterimol/B1: 1.98987  Sterimol/B2: 2.51194  Sterimol/B3: 5.57197
  Sterimol/B4: 9.3432  Sterimol/L: 18.5699 
 
 Surface and Volume Properties
  Accessible surface: 729.054  Positive charged surface: 486.424  Negative charged surface: 238.352  Volume: 397
  Hydrophobic surface: 615.293  Hydrophilic surface: 113.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00979536
CHEMDIV-ZINC05022597