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ENAMINE-ZINC06841736

 MMsINC code: MMs01703030
Type: Neutral
Formula: C21H22N2O5S
SMILES:   s1c2c(nc1C(N(C(=O)COC(=O)c1cc(OC)cc(OC)c1)C)C)cccc2
InChI:   InChI=1/C21H22N2O5S/c1-13(20-22-17-7-5-6-8-18(17)29-20)23(2)19(24)12-28-21(25)14-9-15(26-3)11-16(10-14)27-4/h5-11,13H,12H2,1-4H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=115.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -4.54599  SlogP: 3.7854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709366  Sterimol/B1: 2.12844  Sterimol/B2: 2.96045  Sterimol/B3: 6.46927
  Sterimol/B4: 7.55857  Sterimol/L: 20.3852 
 
 Surface and Volume Properties
  Accessible surface: 703.475  Positive charged surface: 466.106  Negative charged surface: 237.37  Volume: 381.125
  Hydrophobic surface: 572.708  Hydrophilic surface: 130.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.