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ENAMINE-ZINC03345622

 MMsINC code: MMs01386112
Type: Neutral
Formula: C18H20N4O2S
SMILES:   s1cc(nc1NC(=O)CN1CCOCC1)-c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C18H20N4O2S/c1-12-17(13-4-2-3-5-14(13)19-12)15-11-25-18(20-15)21-16(23)10-22-6-8-24-9-7-22/h2-5,11,19H,6-10H2,1H3,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -4.24618  SlogP: 2.87052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220536  Sterimol/B1: 2.25901  Sterimol/B2: 3.0695  Sterimol/B3: 3.54757
  Sterimol/B4: 8.00496  Sterimol/L: 19.2278 
 
 Surface and Volume Properties
  Accessible surface: 614.604  Positive charged surface: 409.616  Negative charged surface: 194.667  Volume: 332.25
  Hydrophobic surface: 511.311  Hydrophilic surface: 103.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01386113
ENAMINE-ZINC03345622