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ENAMINE-ZINC03275594

 MMsINC code: MMs01345074
Type: Neutral
Formula: C18H18N2OS2
SMILES:   s1c2c(nc1SCC(=O)N(Cc1ccccc1)CC)cccc2
InChI:   InChI=1/C18H18N2OS2/c1-2-20(12-14-8-4-3-5-9-14)17(21)13-22-18-19-15-10-6-7-11-16(15)23-18/h3-11H,2,12-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.487 g/mol  logS: -5.85482  SlogP: 4.7035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647634  Sterimol/B1: 2.24991  Sterimol/B2: 3.29717  Sterimol/B3: 4.44512
  Sterimol/B4: 8.186  Sterimol/L: 17.5898 
 
 Surface and Volume Properties
  Accessible surface: 597.164  Positive charged surface: 323.309  Negative charged surface: 273.854  Volume: 323.125
  Hydrophobic surface: 472.606  Hydrophilic surface: 124.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.