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PUBCHEM-ZINC00411135

 MMsINC code: MMs02678437
Type: Neutral
Formula: C13H20N6OS
SMILES:   S(CC(=O)N(C(C)C)C(C)C)c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C13H20N6OS/c1-7(2)19(8(3)4)9(20)5-21-13-17-10-11(14)15-6-16-12(10)18-13/h6-8H,5H2,1-4H3,(H3,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.41 g/mol  logS: -4.50264  SlogP: 1.6726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068068  Sterimol/B1: 2.7654  Sterimol/B2: 2.79012  Sterimol/B3: 4.54572
  Sterimol/B4: 6.14281  Sterimol/L: 16.5864 
 
 Surface and Volume Properties
  Accessible surface: 532.269  Positive charged surface: 361.504  Negative charged surface: 170.764  Volume: 285.75
  Hydrophobic surface: 217.712  Hydrophilic surface: 314.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.