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PUBCHEM-ZINC03020077

 MMsINC code: MMs02980945
Type: Neutral
Formula: C15H23N3O4S
SMILES:   S(=O)(=O)(NCCC(=O)N1CCN(CC1)C)c1ccc(OC)cc1
InChI:   InChI=1/C15H23N3O4S/c1-17-9-11-18(12-10-17)15(19)7-8-16-23(20,21)14-5-3-13(22-2)4-6-14/h3-6,16H,7-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.432 g/mol  logS: -1.26847  SlogP: 0.1376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707717  Sterimol/B1: 2.90127  Sterimol/B2: 3.9986  Sterimol/B3: 4.91272
  Sterimol/B4: 6.81366  Sterimol/L: 17.0175 
 
 Surface and Volume Properties
  Accessible surface: 595.429  Positive charged surface: 445.877  Negative charged surface: 149.551  Volume: 314.25
  Hydrophobic surface: 470.166  Hydrophilic surface: 125.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02980946
PUBCHEM-ZINC03020077