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PUBCHEM-ZINC00629517

 MMsINC code: MMs02716030
Type: Neutral
Formula: C17H14N4OS2
SMILES:   s1cc(nc1C)-c1ccc(NC(=O)c2n3C=CSc3nc2C)cc1
InChI:   InChI=1/C17H14N4OS2/c1-10-15(21-7-8-23-17(21)18-10)16(22)20-13-5-3-12(4-6-13)14-9-24-11(2)19-14/h3-9H,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.458 g/mol  logS: -4.7921  SlogP: 4.40964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155255  Sterimol/B1: 2.05452  Sterimol/B2: 2.55821  Sterimol/B3: 3.27648
  Sterimol/B4: 8.39057  Sterimol/L: 18.5216 
 
 Surface and Volume Properties
  Accessible surface: 584.398  Positive charged surface: 271.601  Negative charged surface: 312.797  Volume: 315.375
  Hydrophobic surface: 515.04  Hydrophilic surface: 69.358
 
 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.