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CHEMBLOCK-ZINC04543463

 MMsINC code: MMs00555903
Type: Neutral
Formula: C14H10N4S3
SMILES:   s1c2cc(N)ccc2nc1SCc1c2nsnc2ccc1
InChI:   InChI=1/C14H10N4S3/c15-9-4-5-10-12(6-9)20-14(16-10)19-7-8-2-1-3-11-13(8)18-21-17-11/h1-6H,7,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.46 g/mol  logS: -5.69166  SlogP: 4.2852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511356  Sterimol/B1: 2.45612  Sterimol/B2: 3.70554  Sterimol/B3: 4.60815
  Sterimol/B4: 6.85408  Sterimol/L: 17.2494 
 
 Surface and Volume Properties
  Accessible surface: 539.021  Positive charged surface: 305.752  Negative charged surface: 233.268  Volume: 275
  Hydrophobic surface: 304.925  Hydrophilic surface: 234.096
 
 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.