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ENAMINE-ZINC03468577

 MMsINC code: MMs01460543
Type: Neutral
Formula: C27H30N2O5S
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(OCC(=O)Nc1ccccc1C(CC)C)=
O
InChI:   InChI=1/C27H30N2O5S/c1-4-20(3)24-13-9-10-14-25(24)28-26(30)19-34-27(31)21-15-17-23(18-16-21)35(32,33)29(5-2)22-11-7-6-8-12-22/h6-18,20H,4-5,19H2,1-3H3,(H,28,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.612 g/mol  logS: -7.5338  SlogP: 5.2108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415068  Sterimol/B1: 2.3113  Sterimol/B2: 3.95751  Sterimol/B3: 4.21432
  Sterimol/B4: 8.56122  Sterimol/L: 22.1686 
 
 Surface and Volume Properties
  Accessible surface: 814.154  Positive charged surface: 480.666  Negative charged surface: 333.488  Volume: 470.375
  Hydrophobic surface: 634.968  Hydrophilic surface: 179.186
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.