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ENAMINE-ZINC03457411

 MMsINC code: MMs01454887
Type: Neutral
Formula: C26H28N2O5S
SMILES:   S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(OCC(=O)NC(CCc1ccccc1)C)=O
InChI:   InChI=1/C26H28N2O5S/c1-20(16-17-21-10-5-3-6-11-21)27-25(29)19-33-26(30)22-12-9-15-24(18-22)34(31,32)28(2)23-13-7-4-8-14-23/h3-15,18,20H,16-17,19H2,1-2H3,(H,27,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8271 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: 0.0331904  Sterimol/B1: 2.22633  Sterimol/B2: 2.63638  Sterimol/B3: 5.50076
  Sterimol/B4: 7.78568  Sterimol/L: 24.9086 
 
 Surface and Volume Properties
  Accessible surface: 812.76  Positive charged surface: 480.59  Negative charged surface: 332.17  Volume: 458.125
  Hydrophobic surface: 665.929  Hydrophilic surface: 146.831
 
 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.