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ENAMINE-ZINC06584233

 MMsINC code: MMs01677627
Type: Neutral
Formula: C16H16N2O2S3
SMILES:   s1c2c(nc1SCCNS(=O)(=O)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C16H16N2O2S3/c1-12-6-8-13(9-7-12)23(19,20)17-10-11-21-16-18-14-4-2-3-5-15(14)22-16/h2-9,17H,10-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.514 g/mol  logS: -5.79937  SlogP: 3.67532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437723  Sterimol/B1: 2.42617  Sterimol/B2: 2.88556  Sterimol/B3: 4.85075
  Sterimol/B4: 7.33593  Sterimol/L: 19.4113 
 
 Surface and Volume Properties
  Accessible surface: 604.444  Positive charged surface: 299.365  Negative charged surface: 305.079  Volume: 318.75
  Hydrophobic surface: 449.237  Hydrophilic surface: 155.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.