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CHEMBLOCK-ZINC00354107

 MMsINC code: MMs00504260
Type: Neutral
Formula: C15H14N4OS
SMILES:   s1c2nc(cc(c2c(N)c1C(=O)Nc1ncccc1)C)C
InChI:   InChI=1/C15H14N4OS/c1-8-7-9(2)18-15-11(8)12(16)13(21-15)14(20)19-10-5-3-4-6-17-10/h3-7H,16H2,1-2H3,(H,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.37 g/mol  logS: -4.07589  SlogP: 3.14264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00539584  Sterimol/B1: 1.969  Sterimol/B2: 2.50942  Sterimol/B3: 2.52833
  Sterimol/B4: 6.92068  Sterimol/L: 16.9787 
 
 Surface and Volume Properties
  Accessible surface: 520.365  Positive charged surface: 313.758  Negative charged surface: 201.465  Volume: 273.5
  Hydrophobic surface: 414.92  Hydrophilic surface: 105.445
 
 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.