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CHEMBLOCK-ZINC04722446

 MMsINC code: MMs00573761
Type: Neutral
Formula: C12H14N4OS
SMILES:   s1c(nnc1NC(=O)NCCc1ccccc1)C
InChI:   InChI=1/C12H14N4OS/c1-9-15-16-12(18-9)14-11(17)13-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H2,13,14,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.337 g/mol  logS: -3.18806  SlogP: 2.21069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425392  Sterimol/B1: 2.42879  Sterimol/B2: 3.61636  Sterimol/B3: 3.6215
  Sterimol/B4: 4.06318  Sterimol/L: 17.821 
 
 Surface and Volume Properties
  Accessible surface: 506.586  Positive charged surface: 288.08  Negative charged surface: 218.506  Volume: 244.125
  Hydrophobic surface: 384.557  Hydrophilic surface: 122.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.