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PUBCHEM-ZINC06896200

 MMsINC code: MMs03893775
Type: Neutral
Formula: C16H15N5S2
SMILES:   S\1c2c(N(C)/C/1=N\N=C/1\Sc3c(N\1C)cccc3)cc(N)cc2
InChI:   InChI=1/C16H15N5S2/c1-20-11-5-3-4-6-13(11)22-15(20)18-19-16-21(2)12-9-10(17)7-8-14(12)23-16/h3-9H,17H2,1-2H3/b18-15+,19-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.463 g/mol  logS: -4.65474  SlogP: 3.6798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00402166  Sterimol/B1: 2.39683  Sterimol/B2: 2.52873  Sterimol/B3: 2.65593
  Sterimol/B4: 6.08894  Sterimol/L: 18.5404 
 
 Surface and Volume Properties
  Accessible surface: 562.017  Positive charged surface: 343.037  Negative charged surface: 218.98  Volume: 309
  Hydrophobic surface: 385.259  Hydrophilic surface: 176.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.