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CHEMDIV-ZINC00303933

 MMsINC code: MMs00849308
Type: Tautomer
Formula: C12H12N4S3
SMILES:   s1c(SCc2nc3c(n2C)cccc3)nnc1SC
InChI:   InChI=1/C12H12N4S3/c1-16-9-6-4-3-5-8(9)13-10(16)7-18-12-15-14-11(17-2)19-12/h3-6H,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.454 g/mol  logS: -5.88106  SlogP: 4.0646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244279  Sterimol/B1: 2.12293  Sterimol/B2: 2.49416  Sterimol/B3: 4.43208
  Sterimol/B4: 6.56921  Sterimol/L: 18.3842 
 
 Surface and Volume Properties
  Accessible surface: 534.926  Positive charged surface: 267.724  Negative charged surface: 267.202  Volume: 269.5
  Hydrophobic surface: 382.298  Hydrophilic surface: 152.628
 
 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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Parent related molecule:


MMs00849307
CHEMDIV-ZINC00303933