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ENAMINE-ZINC03434152

 MMsINC code: MMs01439452
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C21H24N2O5S/c1-16(17-7-3-2-4-8-17)22-20(24)15-28-21(25)18-9-11-19(12-10-18)29(26,27)23-13-5-6-14-23/h2-4,7-12,16H,5-6,13-15H2,1H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -4.50023  SlogP: 2.6008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392141  Sterimol/B1: 2.27167  Sterimol/B2: 2.92863  Sterimol/B3: 5.56066
  Sterimol/B4: 6.8662  Sterimol/L: 21.7148 
 
 Surface and Volume Properties
  Accessible surface: 710.906  Positive charged surface: 428.983  Negative charged surface: 281.923  Volume: 384.5
  Hydrophobic surface: 556.683  Hydrophilic surface: 154.223
 
 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.