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PUBCHEM-ZINC05261333

 MMsINC code: MMs03228954
Type: Neutral
Formula: C14H16N2O3S
SMILES:   S1\C(=C\c2ccc(N(CC)CC)cc2O)\C(=O)NC1=O
InChI:   InChI=1/C14H16N2O3S/c1-3-16(4-2)10-6-5-9(11(17)8-10)7-12-13(18)15-14(19)20-12/h5-8,17H,3-4H2,1-2H3,(H,15,18,19)/b12-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -3.31054  SlogP: 2.5623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556019  Sterimol/B1: 2.33122  Sterimol/B2: 2.47421  Sterimol/B3: 3.56899
  Sterimol/B4: 7.51506  Sterimol/L: 15.3505 
 
 Surface and Volume Properties
  Accessible surface: 502.637  Positive charged surface: 302.596  Negative charged surface: 200.041  Volume: 266.375
  Hydrophobic surface: 236.399  Hydrophilic surface: 266.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.