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ENAMINE-ZINC03440169

 MMsINC code: MMs01443518
Type: Neutral
Formula: C23H25NO6S
SMILES:   S1(=O)(=O)CC(N(C(=O)COC(=O)\C(=C/c2ccccc2OC)\c2ccccc2)C)CC1
InChI:   InChI=1/C23H25NO6S/c1-24(19-12-13-31(27,28)16-19)22(25)15-30-23(26)20(17-8-4-3-5-9-17)14-18-10-6-7-11-21(18)29-2/h3-11,14,19H,12-13,15-16H2,1-2H3/b20-14+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.52 g/mol  logS: -4.62866  SlogP: 2.4245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448093  Sterimol/B1: 2.84421  Sterimol/B2: 3.24804  Sterimol/B3: 4.47549
  Sterimol/B4: 8.33359  Sterimol/L: 19.8503 
 
 Surface and Volume Properties
  Accessible surface: 715.017  Positive charged surface: 451.325  Negative charged surface: 263.692  Volume: 407.5
  Hydrophobic surface: 571.492  Hydrophilic surface: 143.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.