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PUBCHEM-ZINC01057202

 MMsINC code: MMs02762004
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)c2oc3c(ccc(c3)C)c2C)cc1
InChI:   InChI=1/C21H22N2O5S/c1-14-3-8-18-15(2)20(28-19(18)13-14)21(24)22-16-4-6-17(7-5-16)29(25,26)23-9-11-27-12-10-23/h3-8,13H,9-12H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=88.8618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -5.79255  SlogP: 3.32284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355556  Sterimol/B1: 2.406  Sterimol/B2: 3.51537  Sterimol/B3: 4.90374
  Sterimol/B4: 7.10091  Sterimol/L: 20.5892 
 
 Surface and Volume Properties
  Accessible surface: 674.928  Positive charged surface: 430.134  Negative charged surface: 239.049  Volume: 375.375
  Hydrophobic surface: 563.641  Hydrophilic surface: 111.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.