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ENAMINE-ZINC03381343

 MMsINC code: MMs01407155
Type: Neutral
Formula: C20H26N2O5S
SMILES:   S(=O)(=O)(NCC(OCC(=O)N(C(C)C)C(C)C)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H26N2O5S/c1-14(2)22(15(3)4)19(23)13-27-20(24)12-21-28(25,26)18-10-9-16-7-5-6-8-17(16)11-18/h5-11,14-15,21H,12-13H2,1-4H3

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Potential Energy
Epot(MMFF94)=96.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.503 g/mol  logS: -4.88433  SlogP: 2.3067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0668644  Sterimol/B1: 3.86377  Sterimol/B2: 4.11465  Sterimol/B3: 4.26658
  Sterimol/B4: 7.27732  Sterimol/L: 17.7375 
 
 Surface and Volume Properties
  Accessible surface: 678.845  Positive charged surface: 375.01  Negative charged surface: 294.153  Volume: 378.25
  Hydrophobic surface: 449.596  Hydrophilic surface: 229.249
 
 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.