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ENAMINE-ZINC05101288

 MMsINC code: MMs01585367
Type: Neutral
Formula: C13H13N3O3S2
SMILES:   s1cnnc1SCC(=O)NCc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C13H13N3O3S2/c1-19-12(18)10-4-2-9(3-5-10)6-14-11(17)7-20-13-16-15-8-21-13/h2-5,8H,6-7H2,1H3,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.397 g/mol  logS: -4.66669  SlogP: 1.9996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422258  Sterimol/B1: 2.49571  Sterimol/B2: 3.31357  Sterimol/B3: 4.15993
  Sterimol/B4: 5.93655  Sterimol/L: 19.4471 
 
 Surface and Volume Properties
  Accessible surface: 572.642  Positive charged surface: 334.747  Negative charged surface: 237.895  Volume: 280.125
  Hydrophobic surface: 362.835  Hydrophilic surface: 209.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.