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ASINEX-ZINC04942979

 MMsINC code: MMs00407450
Type: Neutral
Formula: C15H18N5S2+
SMILES:   s1ccc(C)c1C[NH2+]CCSc1nnnn1-c1ccccc1
InChI:   InChI=1/C15H17N5S2/c1-12-7-9-21-14(12)11-16-8-10-22-15-17-18-19-20(15)13-5-3-2-4-6-13/h2-7,9,16H,8,10-11H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.476 g/mol  logS: -4.15406  SlogP: 2.15432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415602  Sterimol/B1: 2.10828  Sterimol/B2: 3.75863  Sterimol/B3: 5.68974
  Sterimol/B4: 6.15201  Sterimol/L: 19.1309 
 
 Surface and Volume Properties
  Accessible surface: 599.115  Positive charged surface: 304.607  Negative charged surface: 260.639  Volume: 312.625
  Hydrophobic surface: 502.634  Hydrophilic surface: 96.481
 
 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


MMs00407451
ASINEX-ZINC04942979