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PUBCHEM-ZINC06093370

 MMsINC code: MMs03539607
Type: Neutral
Formula: C16H14N4S
SMILES:   s1c2cc(ccc2cc1-c1ccc(cc1)C(N)=N)C(N)=N
InChI:   InChI=1/C16H14N4S/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-8H,(H3,17,18)(H3,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.382 g/mol  logS: -6.18625  SlogP: 3.13644  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.03743e-07  Sterimol/B1: 2.17696  Sterimol/B2: 2.19304  Sterimol/B3: 2.42832
  Sterimol/B4: 5.5637  Sterimol/L: 18.1662 
 
 Surface and Volume Properties
  Accessible surface: 511.51  Positive charged surface: 262.108  Negative charged surface: 244.093  Volume: 276
  Hydrophobic surface: 287.274  Hydrophilic surface: 224.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03539608
PUBCHEM-ZINC06093370