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PUBCHEM-ZINC00574031

 MMsINC code: MMs02707632
Type: Neutral
Formula: C13H11N3OS2
SMILES:   s1c(C(=O)C)c(nc1Nc1sc2c(n1)cccc2)C
InChI:   InChI=1/C13H11N3OS2/c1-7-11(8(2)17)19-12(14-7)16-13-15-9-5-3-4-6-10(9)18-13/h3-6H,1-2H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.383 g/mol  logS: -4.542  SlogP: 4.00742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00609582  Sterimol/B1: 1.9855  Sterimol/B2: 2.37648  Sterimol/B3: 2.51208
  Sterimol/B4: 6.30958  Sterimol/L: 16.6735 
 
 Surface and Volume Properties
  Accessible surface: 493.675  Positive charged surface: 266.977  Negative charged surface: 226.697  Volume: 252.25
  Hydrophobic surface: 389.302  Hydrophilic surface: 104.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.