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ENAMINE-ZINC06945917

 MMsINC code: MMs01715986
Type: Neutral
Formula: C19H19N3O6S
SMILES:   S(C)c1ncccc1C(OCc1oc(nn1)-c1cc(OC)c(OC)c(OC)c1)=O
InChI:   InChI=1/C19H19N3O6S/c1-24-13-8-11(9-14(25-2)16(13)26-3)17-22-21-15(28-17)10-27-19(23)12-6-5-7-20-18(12)29-4/h5-9H,10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.442 g/mol  logS: -5.55902  SlogP: 3.5027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614221  Sterimol/B1: 2.08195  Sterimol/B2: 4.39926  Sterimol/B3: 4.75599
  Sterimol/B4: 9.25136  Sterimol/L: 20.6011 
 
 Surface and Volume Properties
  Accessible surface: 709.192  Positive charged surface: 508.79  Negative charged surface: 200.402  Volume: 369.25
  Hydrophobic surface: 541.866  Hydrophilic surface: 167.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.