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ENAMINE-ZINC02648780

 MMsINC code: MMs01273932
Type: Neutral
Formula: C17H19N3O3S
SMILES:   S(CCOc1ccc(OC)cc1)c1nnc(n1C)-c1ccoc1C
InChI:   InChI=1/C17H19N3O3S/c1-12-15(8-9-22-12)16-18-19-17(20(16)2)24-11-10-23-14-6-4-13(21-3)5-7-14/h4-9H,10-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -5.99333  SlogP: 3.92242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159912  Sterimol/B1: 2.23849  Sterimol/B2: 2.31246  Sterimol/B3: 3.96864
  Sterimol/B4: 6.41789  Sterimol/L: 21.3855 
 
 Surface and Volume Properties
  Accessible surface: 630.313  Positive charged surface: 399.922  Negative charged surface: 230.391  Volume: 326
  Hydrophobic surface: 532.921  Hydrophilic surface: 97.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.