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ASINEX-ZINC04487999

 MMsINC code: MMs00341620
Type: Ionized
Formula: C15H21N4OS+
SMILES:   s1nc2c(n1)ccc(NC(=O)C[NH+]1CC(CCC1)C)c2C
InChI:   InChI=1/C15H20N4OS/c1-10-4-3-7-19(8-10)9-14(20)16-12-5-6-13-15(11(12)2)18-21-17-13/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,20)/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.426 g/mol  logS: -3.08661  SlogP: 1.25302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580328  Sterimol/B1: 2.0758  Sterimol/B2: 3.28791  Sterimol/B3: 3.92345
  Sterimol/B4: 6.7887  Sterimol/L: 17.977 
 
 Surface and Volume Properties
  Accessible surface: 551.718  Positive charged surface: 408.56  Negative charged surface: 143.158  Volume: 297.25
  Hydrophobic surface: 372.764  Hydrophilic surface: 178.954
 
 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:


MMs00341619
ASINEX-ZINC04487999