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PUBCHEM-ZINC05976217

 MMsINC code: MMs03471699
Type: Neutral
Formula: C14H18N2O4S
SMILES:   S1CC(N(C(=O)C)C1c1ccccc1O)C(=O)NCCO
InChI:   InChI=1/C14H18N2O4S/c1-9(18)16-11(13(20)15-6-7-17)8-21-14(16)10-4-2-3-5-12(10)19/h2-5,11,14,17,19H,6-8H2,1H3,(H,15,20)/t11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.374 g/mol  logS: -2.06191  SlogP: 0.5587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256643  Sterimol/B1: 2.40948  Sterimol/B2: 3.18173  Sterimol/B3: 5.88533
  Sterimol/B4: 7.48336  Sterimol/L: 13.5103 
 
 Surface and Volume Properties
  Accessible surface: 517.291  Positive charged surface: 348.888  Negative charged surface: 168.404  Volume: 280.625
  Hydrophobic surface: 360.626  Hydrophilic surface: 156.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.