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ENAMINE-ZINC03543184

 MMsINC code: MMs01499247
Type: Tautomer
Formula: C18H20N4O3S
SMILES:   S(CC(=O)NC(=O)c1n(ccc1)C)c1nc2c(n1CCOC)cccc2
InChI:   InChI=1/C18H20N4O3S/c1-21-9-5-8-15(21)17(24)20-16(23)12-26-18-19-13-6-3-4-7-14(13)22(18)10-11-25-2/h3-9H,10-12H2,1-2H3,(H,20,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.449 g/mol  logS: -4.2823  SlogP: 2.6955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228998  Sterimol/B1: 2.55919  Sterimol/B2: 3.66364  Sterimol/B3: 4.92007
  Sterimol/B4: 7.96244  Sterimol/L: 18.7078 
 
 Surface and Volume Properties
  Accessible surface: 656.534  Positive charged surface: 438.502  Negative charged surface: 218.032  Volume: 346.25
  Hydrophobic surface: 503.472  Hydrophilic surface: 153.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01499246
ENAMINE-ZINC03543184