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IBS-ZINC05243416

MMsINC code: MMs01933316

Type: Neutral
Formula: C18H24N2O5S
SMILES:   S1(=O)(=O)N(CCC)C(C(=O)N2CCOCC2)=C(OCC)c2c1cccc2
InChI:   InChI=1/C18H24N2O5S/c1-3-9-20-16(18(21)19-10-12-24-13-11-19)17(25-4-2)14-7-5-6-8-15(14)26(20,22)23/h5-8H,3-4,9-13H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.0353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.465 g/mol  logS: -3.29287  SlogP: 1.6648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192027  Sterimol/B1: 2.9146  Sterimol/B2: 2.98302  Sterimol/B3: 5.7613
  Sterimol/B4: 8.28421  Sterimol/L: 13.3532 
 
 Surface and Volume Properties
  Accessible surface: 577.786  Positive charged surface: 377.12  Negative charged surface: 200.666  Volume: 345.125
  Hydrophobic surface: 445.077  Hydrophilic surface: 132.709
 
 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.