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ENAMINE-ZINC03468382

 MMsINC code: MMs01460478
Type: Neutral
Formula: C25H22N2O6S
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(OCCN1C(=O)c2c(cccc2)C1=O
)=O
InChI:   InChI=1/C25H22N2O6S/c1-2-27(19-8-4-3-5-9-19)34(31,32)20-14-12-18(13-15-20)25(30)33-17-16-26-23(28)21-10-6-7-11-22(21)24(26)29/h3-15H,2,16-17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.525 g/mol  logS: -6.17543  SlogP: 3.3548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10717  Sterimol/B1: 4.1621  Sterimol/B2: 4.17061  Sterimol/B3: 5.59125
  Sterimol/B4: 7.57949  Sterimol/L: 17.4527 
 
 Surface and Volume Properties
  Accessible surface: 729.49  Positive charged surface: 402.367  Negative charged surface: 327.123  Volume: 427
  Hydrophobic surface: 555.124  Hydrophilic surface: 174.366
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.