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ENAMINE-ZINC04965321

 MMsINC code: MMs01570374
Type: Neutral
Formula: C17H17N3O3S3
SMILES:   s1c2c(nc1SCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1)cccc2
InChI:   InChI=1/C17H17N3O3S3/c1-20(2)26(22,23)13-7-5-6-12(10-13)18-16(21)11-24-17-19-14-8-3-4-9-15(14)25-17/h3-10H,11H2,1-2H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.539 g/mol  logS: -5.60312  SlogP: 3.2774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015986  Sterimol/B1: 2.08444  Sterimol/B2: 3.09318  Sterimol/B3: 4.1961
  Sterimol/B4: 7.57872  Sterimol/L: 21.3894 
 
 Surface and Volume Properties
  Accessible surface: 648.911  Positive charged surface: 365.16  Negative charged surface: 283.75  Volume: 352.5
  Hydrophobic surface: 474.082  Hydrophilic surface: 174.829
 
 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.