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PUBCHEM-ZINC06273080

 MMsINC code: MMs03651921
Type: Neutral
Formula: C12H14N4S
SMILES:   S=C1NN=C(N1\N=C\CCC)c1ccccc1
InChI:   InChI=1/C12H14N4S/c1-2-3-9-13-16-11(14-15-12(16)17)10-7-5-4-6-8-10/h4-9H,2-3H2,1H3,(H,15,17)/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.338 g/mol  logS: -4.02606  SlogP: 2.3242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256632  Sterimol/B1: 2.71044  Sterimol/B2: 3.27031  Sterimol/B3: 3.38161
  Sterimol/B4: 7.35114  Sterimol/L: 14.1333 
 
 Surface and Volume Properties
  Accessible surface: 480.843  Positive charged surface: 268.785  Negative charged surface: 212.058  Volume: 237
  Hydrophobic surface: 311.956  Hydrophilic surface: 168.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.