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ASINEX-ZINC03655159

 MMsINC code: MMs00289525
Type: Neutral
Formula: C10H8N2S2
SMILES:   s1c2c(nc1C)cc1sc(nc1c2)C
InChI:   InChI=1/C10H8N2S2/c1-5-11-7-3-10-8(4-9(7)13-5)12-6(2)14-10/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.32 g/mol  logS: -2.73968  SlogP: 3.52284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011403  Sterimol/B1: 2.19148  Sterimol/B2: 2.51193  Sterimol/B3: 3.86818
  Sterimol/B4: 3.99202  Sterimol/L: 13.8767 
 
 Surface and Volume Properties
  Accessible surface: 408.722  Positive charged surface: 208.578  Negative charged surface: 200.144  Volume: 193.125
  Hydrophobic surface: 363.684  Hydrophilic surface: 45.038
 
 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.