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ENAMINE-ZINC03317560

 MMsINC code: MMs01367991
Type: Neutral
Formula: C20H20N2O3S
SMILES:   S=C1NC(C(C(=O)c2ccccc2)C(N1)=C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H20N2O3S/c1-12-17(19(23)13-7-5-4-6-8-13)18(22-20(26)21-12)14-9-10-15(24-2)16(11-14)25-3/h4-11,17-18H,1H2,2-3H3,(H2,21,22,26)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.457 g/mol  logS: -5.25598  SlogP: 3.3309  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161497  Sterimol/B1: 2.71695  Sterimol/B2: 6.03683  Sterimol/B3: 6.15932
  Sterimol/B4: 6.57913  Sterimol/L: 16.5651 
 
 Surface and Volume Properties
  Accessible surface: 618.997  Positive charged surface: 383.67  Negative charged surface: 235.327  Volume: 345.75
  Hydrophobic surface: 447.918  Hydrophilic surface: 171.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.