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ASINEX-ZINC02341644

 MMsINC code: MMs00269520
Type: Ionized
Formula: C20H26N5O3S+
SMILES:   S1C2(N(N=C1NC(=O)C)C(=O)C)c1c(N(CC[NH+]3CCCCC3)C2=O)cccc1
InChI:   InChI=1/C20H25N5O3S/c1-14(26)21-19-22-25(15(2)27)20(29-19)16-8-4-5-9-17(16)24(18(20)28)13-12-23-10-6-3-7-11-23/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H,21,22,26)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -4.33154  SlogP: 0.5687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984672  Sterimol/B1: 2.44283  Sterimol/B2: 2.64829  Sterimol/B3: 6.78098
  Sterimol/B4: 8.29174  Sterimol/L: 19.1855 
 
 Surface and Volume Properties
  Accessible surface: 682.824  Positive charged surface: 452.763  Negative charged surface: 230.061  Volume: 391.5
  Hydrophobic surface: 517.261  Hydrophilic surface: 165.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00269519
ASINEX-ZINC02341644