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ENAMINE-ZINC03382180

 MMsINC code: MMs01407642
Type: Neutral
Formula: C21H23NO6S
SMILES:   S1(=O)(=O)CC(NC(=O)COC(=O)c2ccccc2OCc2cc(ccc2)C)CC1
InChI:   InChI=1/C21H23NO6S/c1-15-5-4-6-16(11-15)12-27-19-8-3-2-7-18(19)21(24)28-13-20(23)22-17-9-10-29(25,26)14-17/h2-8,11,17H,9-10,12-14H2,1H3,(H,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.482 g/mol  logS: -4.69316  SlogP: 2.30052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493685  Sterimol/B1: 2.33818  Sterimol/B2: 2.5288  Sterimol/B3: 6.04147
  Sterimol/B4: 10.5167  Sterimol/L: 19.2476 
 
 Surface and Volume Properties
  Accessible surface: 720.627  Positive charged surface: 425.059  Negative charged surface: 295.569  Volume: 378.5
  Hydrophobic surface: 562.497  Hydrophilic surface: 158.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.