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ENAMINE-ZINC04948115

 MMsINC code: MMs01568776
Type: Neutral
Formula: C18H20N4O3S
SMILES:   S(CC(=O)NCc1ccc(OC)cc1)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C18H20N4O3S/c1-12-15(8-9-25-12)17-20-21-18(22(17)2)26-11-16(23)19-10-13-4-6-14(24-3)7-5-13/h4-9H,10-11H2,1-3H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.449 g/mol  logS: -6.08908  SlogP: 3.42622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354673  Sterimol/B1: 2.33825  Sterimol/B2: 2.98065  Sterimol/B3: 4.35021
  Sterimol/B4: 7.16448  Sterimol/L: 21.8264 
 
 Surface and Volume Properties
  Accessible surface: 668.336  Positive charged surface: 422.273  Negative charged surface: 246.063  Volume: 349.125
  Hydrophobic surface: 523.13  Hydrophilic surface: 145.206
 
 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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Ions/Tautomers related molecules: no related molecules available.