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PUBCHEM-ZINC03870526

 MMsINC code: MMs03079682
Type: Neutral
Formula: C20H20N2O5S
SMILES:   S(=O)(=O)(N1CCCC1COc1ccccc1)c1cc2c(N(C)C(=O)C2=O)cc1
InChI:   InChI=1/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=92.5182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -4.24539  SlogP: 2.0778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761802  Sterimol/B1: 3.09883  Sterimol/B2: 3.72799  Sterimol/B3: 5.03649
  Sterimol/B4: 6.94618  Sterimol/L: 18.6709 
 
 Surface and Volume Properties
  Accessible surface: 631.516  Positive charged surface: 378.2  Negative charged surface: 253.317  Volume: 356.375
  Hydrophobic surface: 488.493  Hydrophilic surface: 143.023
 
 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.