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ENAMINE-ZINC05867185

 MMsINC code: MMs01643812
Type: Neutral
Formula: C20H20N2O4S
SMILES:   S=C1NC(C(C(OCc2ccccc2)=O)=C(N1)C)c1cc(OC)c(O)cc1
InChI:   InChI=1/C20H20N2O4S/c1-12-17(19(24)26-11-13-6-4-3-5-7-13)18(22-20(27)21-12)14-8-9-15(23)16(10-14)25-2/h3-10,18,23H,11H2,1-2H3,(H2,21,22,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.456 g/mol  logS: -5.19053  SlogP: 3.2989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250132  Sterimol/B1: 2.4387  Sterimol/B2: 4.00247  Sterimol/B3: 5.18865
  Sterimol/B4: 10.2157  Sterimol/L: 15.3854 
 
 Surface and Volume Properties
  Accessible surface: 615.968  Positive charged surface: 352.905  Negative charged surface: 263.062  Volume: 355.875
  Hydrophobic surface: 417.195  Hydrophilic surface: 198.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.