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ASINEX-ZINC02341646

 MMsINC code: MMs00269522
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4777 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: 0.105098  Sterimol/B1: 2.49451  Sterimol/B2: 3.10529  Sterimol/B3: 6.28225
  Sterimol/B4: 9.04519  Sterimol/L: 18.9044 
 
 Surface and Volume Properties
  Accessible surface: 684.853  Positive charged surface: 449.499  Negative charged surface: 235.354  Volume: 390.75
  Hydrophobic surface: 514.51  Hydrophilic surface: 170.343
 
 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:


MMs00269521
ASINEX-ZINC02341646