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IBS-ZINC02667905

 MMsINC code: MMs01869820
Type: Neutral
Formula: C16H15N4S2+
SMILES:   s1c2c(nc1SCc1[nH+]c3n(c1)C(=CC(=N3)C)C)cccc2
InChI:   InChI=1/C16H14N4S2/c1-10-7-11(2)20-8-12(18-15(20)17-10)9-21-16-19-13-5-3-4-6-14(13)22-16/h3-8H,9H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.63413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.456 g/mol  logS: -5.8801  SlogP: 4.4374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369003  Sterimol/B1: 2.17422  Sterimol/B2: 3.74189  Sterimol/B3: 4.50021
  Sterimol/B4: 6.65258  Sterimol/L: 18.8928 
 
 Surface and Volume Properties
  Accessible surface: 577.093  Positive charged surface: 345.446  Negative charged surface: 231.647  Volume: 301.625
  Hydrophobic surface: 437.936  Hydrophilic surface: 139.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01869821
IBS-ZINC02667905