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ENAMINE-ZINC02618720

 MMsINC code: MMs01253987
Type: Neutral
Formula: C18H17N3O3S2
SMILES:   s1c2ncnc(SCC(=O)NCc3cc4OCOc4cc3)c2cc1CC
InChI:   InChI=1/C18H17N3O3S2/c1-2-12-6-13-17(20-9-21-18(13)26-12)25-8-16(22)19-7-11-3-4-14-15(5-11)24-10-23-14/h3-6,9H,2,7-8,10H2,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -6.29606  SlogP: 3.65727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029488  Sterimol/B1: 2.25759  Sterimol/B2: 3.56879  Sterimol/B3: 3.9461
  Sterimol/B4: 7.23551  Sterimol/L: 20.9462 
 
 Surface and Volume Properties
  Accessible surface: 653.677  Positive charged surface: 419.527  Negative charged surface: 228.162  Volume: 344
  Hydrophobic surface: 423.405  Hydrophilic surface: 230.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.