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ENAMINE-ZINC03481313

 MMsINC code: MMs01466197
Type: Neutral
Formula: C26H28N2O5S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1ccc(cc1)C(OCC(=O)NC(CCc1ccccc1)C)=O
InChI:   InChI=1/C26H28N2O5S/c1-20(13-14-21-9-5-3-6-10-21)27-25(29)19-33-26(30)22-15-17-24(18-16-22)34(31,32)28(2)23-11-7-4-8-12-23/h3-12,15-18,20H,13-14,19H2,1-2H3,(H,27,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.585 g/mol  logS: -6.03495  SlogP: 3.80597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448966  Sterimol/B1: 2.04336  Sterimol/B2: 4.21276  Sterimol/B3: 4.75357
  Sterimol/B4: 8.71848  Sterimol/L: 24.0469 
 
 Surface and Volume Properties
  Accessible surface: 812.073  Positive charged surface: 476.947  Negative charged surface: 335.126  Volume: 458.375
  Hydrophobic surface: 665.203  Hydrophilic surface: 146.87
 
 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.