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ENAMINE-ZINC03287211

 MMsINC code: MMs01351129
Type: Neutral
Formula: C22H24N2O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(OCC(=O)N2CCc3c2cccc3)=O)c(cc1)C
InChI:   InChI=1/C22H24N2O6S/c1-16-6-7-18(31(27,28)23-10-12-29-13-11-23)14-19(16)22(26)30-15-21(25)24-9-8-17-4-2-3-5-20(17)24/h2-7,14H,8-13,15H2,1H3

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Potential Energy
Epot(MMFF94)=126.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.508 g/mol  logS: -4.51988  SlogP: 1.76199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298407  Sterimol/B1: 2.20895  Sterimol/B2: 2.78499  Sterimol/B3: 4.39208
  Sterimol/B4: 9.92253  Sterimol/L: 19.1201 
 
 Surface and Volume Properties
  Accessible surface: 704.951  Positive charged surface: 458.084  Negative charged surface: 246.867  Volume: 397.5
  Hydrophobic surface: 575.506  Hydrophilic surface: 129.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.