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ENAMINE-ZINC03478138

 MMsINC code: MMs01464520
Type: Neutral
Formula: C23H22N2O5S2
SMILES:   s1cccc1CNC(=O)COC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2)ccc1
InChI:   InChI=1/C23H22N2O5S2/c1-2-13-25(19-9-4-3-5-10-19)32(28,29)21-12-6-8-18(15-21)23(27)30-17-22(26)24-16-20-11-7-14-31-20/h2-12,14-15H,1,13,16-17H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=80.6464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.57 g/mol  logS: -5.7474  SlogP: 3.869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443078  Sterimol/B1: 2.097  Sterimol/B2: 3.44227  Sterimol/B3: 5.13369
  Sterimol/B4: 7.92683  Sterimol/L: 23.0296 
 
 Surface and Volume Properties
  Accessible surface: 746.71  Positive charged surface: 388.423  Negative charged surface: 358.287  Volume: 423.25
  Hydrophobic surface: 568.541  Hydrophilic surface: 178.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.