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ENAMINE-ZINC03453623

 MMsINC code: MMs01452375
Type: Neutral
Formula: C22H32N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(OCC(=O)NC2CCCCC2C)=O)c(cc1)C
InChI:   InChI=1/C22H32N2O5S/c1-16-10-11-18(30(27,28)24-12-6-3-7-13-24)14-19(16)22(26)29-15-21(25)23-20-9-5-4-8-17(20)2/h10-11,14,17,20H,3-9,12-13,15H2,1-2H3,(H,23,25)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.573 g/mol  logS: -4.75372  SlogP: 3.02132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607039  Sterimol/B1: 2.16451  Sterimol/B2: 3.08618  Sterimol/B3: 5.51037
  Sterimol/B4: 10.6734  Sterimol/L: 18.4902 
 
 Surface and Volume Properties
  Accessible surface: 728.036  Positive charged surface: 501.913  Negative charged surface: 226.123  Volume: 411.875
  Hydrophobic surface: 598.146  Hydrophilic surface: 129.89
 
 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.