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PUBCHEM-ZINC06374085

 MMsINC code: MMs03691432
Type: Neutral
Formula: C16H17N5S2
SMILES:   S=C(Nc1ccc(cc1)/C(=N/NC(=S)N)/C)Nc1ccccc1
InChI:   InChI=1/C16H17N5S2/c1-11(20-21-15(17)22)12-7-9-14(10-8-12)19-16(23)18-13-5-3-2-4-6-13/h2-10H,1H3,(H3,17,21,22)(H2,18,19,23)/b20-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.479 g/mol  logS: -5.96093  SlogP: 3.0527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249641  Sterimol/B1: 1.969  Sterimol/B2: 2.802  Sterimol/B3: 3.08624
  Sterimol/B4: 8.32575  Sterimol/L: 18.7616 
 
 Surface and Volume Properties
  Accessible surface: 600.485  Positive charged surface: 323.152  Negative charged surface: 277.333  Volume: 317.875
  Hydrophobic surface: 359.098  Hydrophilic surface: 241.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.