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PUBCHEM-ZINC01210991

 MMsINC code: MMs02788604
Type: Neutral
Formula: C15H12N4S2
SMILES:   s1c2cc(N)ccc2nc1SCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C15H12N4S2/c16-9-5-6-12-13(7-9)21-15(19-12)20-8-14-17-10-3-1-2-4-11(10)18-14/h1-7H,8,16H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.421 g/mol  logS: -5.43343  SlogP: 4.3135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343326  Sterimol/B1: 3.28956  Sterimol/B2: 3.75249  Sterimol/B3: 4.5435
  Sterimol/B4: 4.60242  Sterimol/L: 18.8093 
 
 Surface and Volume Properties
  Accessible surface: 552.327  Positive charged surface: 297.009  Negative charged surface: 255.318  Volume: 276.5
  Hydrophobic surface: 381.183  Hydrophilic surface: 171.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.