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ENAMINE-ZINC03446432

 MMsINC code: MMs01447737
Type: Neutral
Formula: C23H22N2O4S
SMILES:   S(Cc1c2c(oc1C(=O)NC(Cc1c3c([nH]c1)cccc3)C(OC)=O)cccc2)C
InChI:   InChI=1/C23H22N2O4S/c1-28-23(27)19(11-14-12-24-18-9-5-3-7-15(14)18)25-22(26)21-17(13-30-2)16-8-4-6-10-20(16)29-21/h3-10,12,19,24H,11,13H2,1-2H3,(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.505 g/mol  logS: -6.62214  SlogP: 4.55757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202963  Sterimol/B1: 2.08535  Sterimol/B2: 2.5289  Sterimol/B3: 6.15471
  Sterimol/B4: 11.5798  Sterimol/L: 14.2046 
 
 Surface and Volume Properties
  Accessible surface: 689.437  Positive charged surface: 429.348  Negative charged surface: 252.328  Volume: 396.125
  Hydrophobic surface: 554.825  Hydrophilic surface: 134.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.