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PUBCHEM-ZINC00629535

 MMsINC code: MMs02716033
Type: Neutral
Formula: C17H14N4OS2
SMILES:   s1c(C)c(nc1NC(=O)c1n2C=CSc2nc1C)-c1ccccc1
InChI:   InChI=1/C17H14N4OS2/c1-10-14(21-8-9-23-17(21)18-10)15(22)20-16-19-13(11(2)24-16)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.458 g/mol  logS: -5.71494  SlogP: 4.40964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159413  Sterimol/B1: 2.53194  Sterimol/B2: 2.69637  Sterimol/B3: 2.91917
  Sterimol/B4: 8.3783  Sterimol/L: 16.4651 
 
 Surface and Volume Properties
  Accessible surface: 583.229  Positive charged surface: 282.338  Negative charged surface: 300.891  Volume: 313
  Hydrophobic surface: 495.794  Hydrophilic surface: 87.435
 
 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.