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ASINEX-ZINC04908512

 MMsINC code: MMs00402518
Type: Ionized
Formula: C22H31N4O2S+
SMILES:   s1c2CCCCc2c2c1NC(=NC2=O)C1CCCN(C1)C(=O)C[NH+]1CCCCC1
InChI:   InChI=1/C22H30N4O2S/c27-18(14-25-10-4-1-5-11-25)26-12-6-7-15(13-26)20-23-21(28)19-16-8-2-3-9-17(16)29-22(19)24-20/h15H,1-14H2,(H,23,24,28)/p+1/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.582 g/mol  logS: -4.24836  SlogP: 1.89844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526274  Sterimol/B1: 2.45901  Sterimol/B2: 3.87301  Sterimol/B3: 4.79625
  Sterimol/B4: 7.76271  Sterimol/L: 20.8297 
 
 Surface and Volume Properties
  Accessible surface: 704.53  Positive charged surface: 541.475  Negative charged surface: 163.054  Volume: 402.25
  Hydrophobic surface: 596.636  Hydrophilic surface: 107.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00402517
ASINEX-ZINC04908512