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ENAMINE-ZINC06561544

 MMsINC code: MMs01674928
Type: Neutral
Formula: C12H14N4O2S
SMILES:   s1nc2c(n1)cccc2NC(=O)CN1CCOCC1
InChI:   InChI=1/C12H14N4O2S/c17-11(8-16-4-6-18-7-5-16)13-9-2-1-3-10-12(9)15-19-14-10/h1-3H,4-8H2,(H,13,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.336 g/mol  logS: -2.28609  SlogP: 0.8053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627795  Sterimol/B1: 2.46365  Sterimol/B2: 2.50096  Sterimol/B3: 4.24838
  Sterimol/B4: 6.16079  Sterimol/L: 15.0942 
 
 Surface and Volume Properties
  Accessible surface: 483.418  Positive charged surface: 371.124  Negative charged surface: 112.294  Volume: 243.25
  Hydrophobic surface: 319.891  Hydrophilic surface: 163.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01674929
ENAMINE-ZINC06561544