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ENAMINE-ZINC04325188

MMsINC code: MMs01538383

Type: Tautomer
Formula: C14H17NO3S
SMILES:   S(CC(=O)NC1CCCc2c1cccc2)CC(O)=O
InChI:   InChI=1/C14H17NO3S/c16-13(8-19-9-14(17)18)15-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12H,3,5,7-9H2,(H,15,16)(H,17,18)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.2991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.36 g/mol  logS: -3.41959  SlogP: 2.09347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380512  Sterimol/B1: 2.48132  Sterimol/B2: 2.63395  Sterimol/B3: 3.41394
  Sterimol/B4: 7.4798  Sterimol/L: 16.3028 
 
 Surface and Volume Properties
  Accessible surface: 513.917  Positive charged surface: 323.829  Negative charged surface: 190.088  Volume: 261.5
  Hydrophobic surface: 347.708  Hydrophilic surface: 166.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs01538382
ENAMINE-ZINC04325188