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ASINEX-ZINC04993788

 MMsINC code: MMs00426275
Type: Neutral
Formula: C15H18N5S2+
SMILES:   s1cccc1C[NH2+]CCCSc1nnnn1-c1ccccc1
InChI:   InChI=1/C15H17N5S2/c1-2-6-13(7-3-1)20-15(17-18-19-20)22-11-5-9-16-12-14-8-4-10-21-14/h1-4,6-8,10,16H,5,9,11-12H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.476 g/mol  logS: -4.19536  SlogP: 2.236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019863  Sterimol/B1: 2.6514  Sterimol/B2: 3.37042  Sterimol/B3: 3.82884
  Sterimol/B4: 7.27007  Sterimol/L: 19.9051 
 
 Surface and Volume Properties
  Accessible surface: 605.356  Positive charged surface: 315.151  Negative charged surface: 256.529  Volume: 312.375
  Hydrophobic surface: 504.372  Hydrophilic surface: 100.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs00426276
ASINEX-ZINC04993788