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NCID-ZINC01636640

 MMsINC code: MMs02279913
Type: Neutral
Formula: C8H10N2S2
SMILES:   S1CCc2c1nc(SC)nc2C
InChI:   InChI=1/C8H10N2S2/c1-5-6-3-4-12-7(6)10-8(9-5)11-2/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.72292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.314 g/mol  logS: -3.7408  SlogP: 2.15509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424378  Sterimol/B1: 2.37017  Sterimol/B2: 2.38144  Sterimol/B3: 2.51215
  Sterimol/B4: 7.16939  Sterimol/L: 11.0593 
 
 Surface and Volume Properties
  Accessible surface: 385.406  Positive charged surface: 220.261  Negative charged surface: 165.145  Volume: 180.5
  Hydrophobic surface: 256.644  Hydrophilic surface: 128.762
 
 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.