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ENAMINE-ZINC05035101

 MMsINC code: MMs01578007
Type: Neutral
Formula: C18H18N2OS2
SMILES:   s1c2c(nc1SCC(=O)N(Cc1ccccc1C)C)cccc2
InChI:   InChI=1/C18H18N2OS2/c1-13-7-3-4-8-14(13)11-20(2)17(21)12-22-18-19-15-9-5-6-10-16(15)23-18/h3-10H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.487 g/mol  logS: -6.00153  SlogP: 4.62182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579756  Sterimol/B1: 2.85513  Sterimol/B2: 3.24521  Sterimol/B3: 4.57812
  Sterimol/B4: 6.00094  Sterimol/L: 18.736 
 
 Surface and Volume Properties
  Accessible surface: 594.694  Positive charged surface: 329.053  Negative charged surface: 265.641  Volume: 325.375
  Hydrophobic surface: 491.379  Hydrophilic surface: 103.315
 
 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.