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ASINEX-ZINC04908501

 MMsINC code: MMs00402510
Type: Ionized
Formula: C22H31N4O2S+
SMILES:   s1c2CCCCc2c2c1NC(=NC2=O)C1CCN(CC1)C(=O)C[NH+]1CCCCC1
InChI:   InChI=1/C22H30N4O2S/c27-18(14-25-10-4-1-5-11-25)26-12-8-15(9-13-26)20-23-21(28)19-16-6-2-3-7-17(16)29-22(19)24-20/h15H,1-14H2,(H,23,24,28)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3148 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: 0.0301517  Sterimol/B1: 3.43484  Sterimol/B2: 3.5225  Sterimol/B3: 3.80922
  Sterimol/B4: 5.87173  Sterimol/L: 21.882 
 
 Surface and Volume Properties
  Accessible surface: 704.611  Positive charged surface: 548.47  Negative charged surface: 156.141  Volume: 402.875
  Hydrophobic surface: 591.659  Hydrophilic surface: 112.952
 
 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:


MMs00402509
ASINEX-ZINC04908501