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ENAMINE-ZINC05435760

 MMsINC code: MMs01612430
Type: Neutral
Formula: C17H21N3O5S
SMILES:   S1(=O)(=O)N=C(N2CCC(CC2)C(OCC(=O)N(C)C)=O)c2c1cccc2
InChI:   InChI=1/C17H21N3O5S/c1-19(2)15(21)11-25-17(22)12-7-9-20(10-8-12)16-13-5-3-4-6-14(13)26(23,24)18-16/h3-6,12H,7-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.437 g/mol  logS: -2.70485  SlogP: 0.4789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038048  Sterimol/B1: 3.13188  Sterimol/B2: 4.256  Sterimol/B3: 4.74385
  Sterimol/B4: 5.14786  Sterimol/L: 19.507 
 
 Surface and Volume Properties
  Accessible surface: 620.176  Positive charged surface: 410.114  Negative charged surface: 210.062  Volume: 332.875
  Hydrophobic surface: 443.717  Hydrophilic surface: 176.459
 
 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.