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ENAMINE-ZINC06083595

 MMsINC code: MMs01653675
Type: Neutral
Formula: C16H22N2O4S3
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CSC(=S)N1CCOCC1
InChI:   InChI=1/C16H22N2O4S3/c1-4-22-15(20)13-10(2)11(3)25-14(13)17-12(19)9-24-16(23)18-5-7-21-8-6-18/h4-9H2,1-3H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.56 g/mol  logS: -5.61258  SlogP: 2.83044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255419  Sterimol/B1: 2.33722  Sterimol/B2: 2.48846  Sterimol/B3: 4.63026
  Sterimol/B4: 10.3433  Sterimol/L: 17.759 
 
 Surface and Volume Properties
  Accessible surface: 672.215  Positive charged surface: 427.397  Negative charged surface: 244.818  Volume: 355.875
  Hydrophobic surface: 487.559  Hydrophilic surface: 184.656
 
 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.