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PUBCHEM-ZINC00541830

 MMsINC code: MMs02701128
Type: Neutral
Formula: C11H9N3S4
SMILES:   s1c(nnc1SCSc1sc2c(n1)cccc2)C
InChI:   InChI=1/C11H9N3S4/c1-7-13-14-11(17-7)16-6-15-10-12-8-4-2-3-5-9(8)18-10/h2-5H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.478 g/mol  logS: -6.14487  SlogP: 4.29812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527609  Sterimol/B1: 2.32705  Sterimol/B2: 3.44586  Sterimol/B3: 4.27732
  Sterimol/B4: 5.58914  Sterimol/L: 16.6391 
 
 Surface and Volume Properties
  Accessible surface: 505.01  Positive charged surface: 224.429  Negative charged surface: 280.581  Volume: 256.75
  Hydrophobic surface: 359.812  Hydrophilic surface: 145.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.