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ENAMINE-ZINC06561544

 MMsINC code: MMs01674929
Type: Ionized
Formula: C12H15N4O2S+
SMILES:   s1nc2c(n1)cccc2NC(=O)C[NH+]1CCOCC1
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)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.344 g/mol  logS: -2.2617  SlogP: -0.6118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553992  Sterimol/B1: 2.53407  Sterimol/B2: 2.77319  Sterimol/B3: 3.9895
  Sterimol/B4: 6.52707  Sterimol/L: 15.1974 
 
 Surface and Volume Properties
  Accessible surface: 487.264  Positive charged surface: 367.104  Negative charged surface: 120.16  Volume: 249.375
  Hydrophobic surface: 303.446  Hydrophilic surface: 183.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01674928
ENAMINE-ZINC06561544