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ENAMINE-ZINC03506876

 MMsINC code: MMs01480252
Type: Neutral
Formula: C21H24N2O6S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C)c1cc(ccc1OC)C(OCC(=O)NC1CC1)=O
InChI:   InChI=1/C21H24N2O6S/c1-23(13-15-6-4-3-5-7-15)30(26,27)19-12-16(8-11-18(19)28-2)21(25)29-14-20(24)22-17-9-10-17/h3-8,11-12,17H,9-10,13-14H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.497 g/mol  logS: -4.2234  SlogP: 2.2177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300966  Sterimol/B1: 3.15895  Sterimol/B2: 4.39186  Sterimol/B3: 4.83045
  Sterimol/B4: 7.26313  Sterimol/L: 21.6876 
 
 Surface and Volume Properties
  Accessible surface: 714.801  Positive charged surface: 458.284  Negative charged surface: 256.517  Volume: 395.5
  Hydrophobic surface: 528.569  Hydrophilic surface: 186.232
 
 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.