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ENAMINE-ZINC03257307

 MMsINC code: MMs01334311
Type: Neutral
Formula: C13H12N4OS
SMILES:   s1c2c(nc1-n1nc(cc1NC(=O)C)C)cccc2
InChI:   InChI=1/C13H12N4OS/c1-8-7-12(14-9(2)18)17(16-8)13-15-10-5-3-4-6-11(10)19-13/h3-7H,1-2H3,(H,14,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.332 g/mol  logS: -3.65974  SlogP: 2.74882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00856195  Sterimol/B1: 2.17985  Sterimol/B2: 2.31396  Sterimol/B3: 2.51202
  Sterimol/B4: 8.88536  Sterimol/L: 13.5346 
 
 Surface and Volume Properties
  Accessible surface: 492.997  Positive charged surface: 262.745  Negative charged surface: 230.252  Volume: 244
  Hydrophobic surface: 408.842  Hydrophilic surface: 84.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.