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CHEMBLOCK-ZINC02492119

MMsINC code: MMs00532222

Type: Neutral
Formula: C12H14N4S3
SMILES:   s1c(Sc2sc(nc2C2CC2)N)c(nc1N)C1CC1
InChI:   InChI=1/C12H14N4S3/c13-11-15-7(5-1-2-5)9(18-11)17-10-8(6-3-4-6)16-12(14)19-10/h5-6H,1-4H2,(H2,13,15)(H2,14,16)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.9371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.47 g/mol  logS: -4.46694  SlogP: 3.67  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360152  Sterimol/B1: 2.24334  Sterimol/B2: 2.50606  Sterimol/B3: 4.16803
  Sterimol/B4: 7.46494  Sterimol/L: 13.4267 
 
 Surface and Volume Properties
  Accessible surface: 537.94  Positive charged surface: 347.739  Negative charged surface: 190.201  Volume: 271.375
  Hydrophobic surface: 278.402  Hydrophilic surface: 259.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.