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MAYBRIDGE-ZINC00158778

 MMsINC code: MMs02143621
Type: Neutral
Formula: C11H8N3S2-
SMILES:   s1c2c(ncnc2[S-])c2c1nc(cc2C)C
InChI:   InChI=1/C11H9N3S2/c1-5-3-6(2)14-11-7(5)8-9(16-11)10(15)13-4-12-8/h3-4H,1-2H3,(H,12,13,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.338 g/mol  logS: -5.36036  SlogP: 2.76214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165272  Sterimol/B1: 2.1394  Sterimol/B2: 2.37639  Sterimol/B3: 2.37894
  Sterimol/B4: 7.89704  Sterimol/L: 12.6069 
 
 Surface and Volume Properties
  Accessible surface: 427.179  Positive charged surface: 216.498  Negative charged surface: 205.555  Volume: 215.375
  Hydrophobic surface: 268.246  Hydrophilic surface: 158.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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


MMs02143622
MAYBRIDGE-ZINC00158778