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PUBCHEM-ZINC06385268

 MMsINC code: MMs03699490
Type: Neutral
Formula: C18H23N3O5S
SMILES:   S(C=1N(COCCOC(=O)NCC)C(=O)NC(=O)C=1C)c1cc(ccc1)C
InChI:   InChI=1/C18H23N3O5S/c1-4-19-18(24)26-9-8-25-11-21-16(13(3)15(22)20-17(21)23)27-14-7-5-6-12(2)10-14/h5-7,10H,4,8-9,11H2,1-3H3,(H,19,24)(H,20,22,23)

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Potential Energy
Epot(MMFF94)=10.7693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.464 g/mol  logS: -4.39317  SlogP: 2.59062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20646  Sterimol/B1: 3.45374  Sterimol/B2: 4.50226  Sterimol/B3: 6.60988
  Sterimol/B4: 7.87912  Sterimol/L: 16.6201 
 
 Surface and Volume Properties
  Accessible surface: 670.32  Positive charged surface: 436.881  Negative charged surface: 233.439  Volume: 357.875
  Hydrophobic surface: 449.778  Hydrophilic surface: 220.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.