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ENAMINE-ZINC02640365

 MMsINC code: MMs01268691
Type: Neutral
Formula: C23H20N2O4S2
SMILES:   s1cccc1S(=O)(=O)N(CC(=O)Nc1c2c(ccc1)cccc2)c1ccccc1OC
InChI:   InChI=1/C23H20N2O4S2/c1-29-21-13-5-4-12-20(21)25(31(27,28)23-14-7-15-30-23)16-22(26)24-19-11-6-9-17-8-2-3-10-18(17)19/h2-15H,16H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.555 g/mol  logS: -7.012  SlogP: 4.7439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160285  Sterimol/B1: 2.26745  Sterimol/B2: 3.35958  Sterimol/B3: 6.0499
  Sterimol/B4: 9.71157  Sterimol/L: 17.4077 
 
 Surface and Volume Properties
  Accessible surface: 679.068  Positive charged surface: 361.518  Negative charged surface: 307.046  Volume: 402
  Hydrophobic surface: 610.071  Hydrophilic surface: 68.997
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.