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ENAMINE-ZINC03434039

 MMsINC code: MMs01439353
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OC(C(=O)Nc1ccccc1C)C)=O
InChI:   InChI=1/C21H24N2O5S/c1-15-7-3-4-8-19(15)22-20(24)16(2)28-21(25)17-9-11-18(12-10-17)29(26,27)23-13-5-6-14-23/h3-4,7-12,16H,5-6,13-14H2,1-2H3,(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.71666  SlogP: 2.96352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462521  Sterimol/B1: 3.03106  Sterimol/B2: 4.20547  Sterimol/B3: 4.35178
  Sterimol/B4: 6.69583  Sterimol/L: 20.3328 
 
 Surface and Volume Properties
  Accessible surface: 702.954  Positive charged surface: 421.716  Negative charged surface: 281.237  Volume: 384.25
  Hydrophobic surface: 567.01  Hydrophilic surface: 135.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.