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ENAMINE-ZINC03228642

 MMsINC code: MMs01317759
Type: Neutral
Formula: C27H32N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)CCC(OCC(=O)\C=C/1\N(c2c(cccc2)C
\1(C)C)C)=O
InChI:   InChI=1/C27H32N2O6S/c1-27(2)23-6-4-5-7-24(23)28(3)25(27)18-21(30)19-35-26(31)13-10-20-8-11-22(12-9-20)36(32,33)29-14-16-34-17-15-29/h4-9,11-12,18H,10,13-17,19H2,1-3H3/b25-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.627 g/mol  logS: -5.12692  SlogP: 3.06387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0238259  Sterimol/B1: 2.51847  Sterimol/B2: 3.34771  Sterimol/B3: 4.80068
  Sterimol/B4: 5.95118  Sterimol/L: 26.0247 
 
 Surface and Volume Properties
  Accessible surface: 833.011  Positive charged surface: 558.131  Negative charged surface: 274.881  Volume: 479
  Hydrophobic surface: 684.639  Hydrophilic surface: 148.372
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.