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ENAMINE-ZINC03276489

 MMsINC code: MMs01345450
Type: Neutral
Formula: C26H22N2O6S
SMILES:   S(=O)(=O)(N1CCc2c(C1)cccc2)c1cc(ccc1)C(OCCN1C(=O)c2c(cccc2)C
1=O)=O
InChI:   InChI=1/C26H22N2O6S/c29-24-22-10-3-4-11-23(22)25(30)28(24)14-15-34-26(31)19-8-5-9-21(16-19)35(32,33)27-13-12-18-6-1-2-7-20(18)17-27/h1-11,16H,12-15,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.536 g/mol  logS: -5.97613  SlogP: 3.15297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366138  Sterimol/B1: 3.70813  Sterimol/B2: 4.66927  Sterimol/B3: 4.85617
  Sterimol/B4: 5.14145  Sterimol/L: 22.2264 
 
 Surface and Volume Properties
  Accessible surface: 750.194  Positive charged surface: 418.044  Negative charged surface: 332.15  Volume: 438.25
  Hydrophobic surface: 597.107  Hydrophilic surface: 153.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.