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ENAMINE-ZINC04836449

 MMsINC code: MMs01556100
Type: Neutral
Formula: C21H30N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C21H30N2O5S/c1-16-7-3-4-8-19(16)22-20(24)15-28-21(25)17-9-11-18(12-10-17)29(26,27)23-13-5-2-6-14-23/h9-12,16,19H,2-8,13-15H2,1H3,(H,22,24)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.546 g/mol  logS: -4.2798  SlogP: 2.7129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043844  Sterimol/B1: 2.12265  Sterimol/B2: 2.51093  Sterimol/B3: 6.16232
  Sterimol/B4: 6.4269  Sterimol/L: 21.0642 
 
 Surface and Volume Properties
  Accessible surface: 709.017  Positive charged surface: 478.181  Negative charged surface: 230.836  Volume: 399.125
  Hydrophobic surface: 565.46  Hydrophilic surface: 143.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.