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ENAMINE-ZINC03374733

 MMsINC code: MMs01403670
Type: Neutral
Formula: C26H24N2O6S
SMILES:   S(=O)(=O)(NC(C(C)C)C(Oc1ccc(cc1)-c1ccc(cc1)C#N)=O)c1cc2OCCOc
2cc1
InChI:   InChI=1/C26H24N2O6S/c1-17(2)25(28-35(30,31)22-11-12-23-24(15-22)33-14-13-32-23)26(29)34-21-9-7-20(8-10-21)19-5-3-18(16-27)4-6-19/h3-12,15,17,25,28H,13-14H2,1-2H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.552 g/mol  logS: -7.12102  SlogP: 3.90498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523033  Sterimol/B1: 2.93841  Sterimol/B2: 3.69165  Sterimol/B3: 6.19743
  Sterimol/B4: 6.22724  Sterimol/L: 24.1913 
 
 Surface and Volume Properties
  Accessible surface: 761.285  Positive charged surface: 412.653  Negative charged surface: 336.957  Volume: 444.75
  Hydrophobic surface: 529.932  Hydrophilic surface: 231.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.