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APOLLO-ZINC00160492

 MMsINC code: MMs00045855
Type: Neutral
Formula: C12H14N4S2
SMILES:   S(Sc1nc(cc(n1)C)C)c1nc(cc(n1)C)C
InChI:   InChI=1/C12H14N4S2/c1-7-5-8(2)14-11(13-7)17-18-12-15-9(3)6-10(4)16-12/h5-6H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.404 g/mol  logS: -5.5967  SlogP: 3.29968  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0685653  Sterimol/B1: 2.16802  Sterimol/B2: 2.52084  Sterimol/B3: 4.71945
  Sterimol/B4: 7.1203  Sterimol/L: 14.6195 
 
 Surface and Volume Properties
  Accessible surface: 501.458  Positive charged surface: 272.41  Negative charged surface: 229.048  Volume: 257
  Hydrophobic surface: 460.519  Hydrophilic surface: 40.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.