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AURORAFEINCHEMIE-ZINC05528906

 MMsINC code: MMs00476037
Type: Ionized
Formula: C14H16NO2S3-
SMILES:   S1CC(N(C(SCC)=S)C1c1ccc(cc1)C)C(=O)[O-]
InChI:   InChI=1/C14H17NO2S3/c1-3-19-14(18)15-11(13(16)17)8-20-12(15)10-6-4-9(2)5-7-10/h4-7,11-12H,3,8H2,1-2H3,(H,16,17)/p-1/t11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.485 g/mol  logS: -6.02363  SlogP: 2.29442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160018  Sterimol/B1: 2.44809  Sterimol/B2: 4.36382  Sterimol/B3: 5.24124
  Sterimol/B4: 8.24657  Sterimol/L: 13.3183 
 
 Surface and Volume Properties
  Accessible surface: 520.737  Positive charged surface: 270.288  Negative charged surface: 250.449  Volume: 295.75
  Hydrophobic surface: 326.284  Hydrophilic surface: 194.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00476036
AURORAFEINCHEMIE-ZINC05528906