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PUBCHEM-ZINC06024662

 MMsINC code: MMs03499626
Type: Tautomer
Formula: C15H15N3S2
SMILES:   S(CC)C1=NC(SC)=C(C#N)C(=N)C1c1ccccc1
InChI:   InChI=1/C15H15N3S2/c1-3-20-15-12(10-7-5-4-6-8-10)13(17)11(9-16)14(18-15)19-2/h4-8,12,17H,3H2,1-2H3/b17-13+/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.438 g/mol  logS: -5.78276  SlogP: 4.05335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281301  Sterimol/B1: 2.33654  Sterimol/B2: 4.27755  Sterimol/B3: 4.69987
  Sterimol/B4: 8.93945  Sterimol/L: 12.1138 
 
 Surface and Volume Properties
  Accessible surface: 524.531  Positive charged surface: 268.411  Negative charged surface: 256.12  Volume: 287
  Hydrophobic surface: 315.168  Hydrophilic surface: 209.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03499625
PUBCHEM-ZINC06024662