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ASINEX-ZINC00122808

 MMsINC code: MMs00078625
Type: Neutral
Formula: C16H14N3S2+
SMILES:   s1c2c(nc1SCc1[nH+]c3c(n1C)cccc3)cccc2
InChI:   InChI=1/C16H13N3S2/c1-19-13-8-4-2-6-11(13)17-15(19)10-20-16-18-12-7-3-5-9-14(12)21-16/h2-9H,10H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.441 g/mol  logS: -5.58217  SlogP: 4.52  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428228  Sterimol/B1: 2.07946  Sterimol/B2: 3.32763  Sterimol/B3: 4.79092
  Sterimol/B4: 6.55197  Sterimol/L: 18.0834 
 
 Surface and Volume Properties
  Accessible surface: 547.654  Positive charged surface: 319.36  Negative charged surface: 228.294  Volume: 290
  Hydrophobic surface: 427.815  Hydrophilic surface: 119.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00078626
ASINEX-ZINC00122808