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PUBCHEM-ZINC00334482

 MMsINC code: MMs02657392
Type: Neutral
Formula: C6H4N2S2
SMILES:   s1ccnc1-c1sccn1
InChI:   InChI=1/C6H4N2S2/c1-3-9-5(7-1)6-8-2-4-10-6/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.244 g/mol  logS: -2.06908  SlogP: 2.2666  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.81659e-07  Sterimol/B1: 2.18816  Sterimol/B2: 2.18857  Sterimol/B3: 2.30608
  Sterimol/B4: 4.48914  Sterimol/L: 11.4006 
 
 Surface and Volume Properties
  Accessible surface: 325.044  Positive charged surface: 162.299  Negative charged surface: 162.745  Volume: 139.75
  Hydrophobic surface: 278.344  Hydrophilic surface: 46.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.