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ENAMINE-ZINC07191910

 MMsINC code: MMs01724389
Type: Neutral
Formula: C19H20N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccc(cc2)CC)n1C1CC1
InChI:   InChI=1/C19H20N4OS2/c1-2-13-5-7-14(8-6-13)20-17(24)12-26-19-22-21-18(16-4-3-11-25-16)23(19)15-9-10-15/h3-8,11,15H,2,9-10,12H2,1H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.528 g/mol  logS: -7.34669  SlogP: 4.73017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020866  Sterimol/B1: 2.45826  Sterimol/B2: 4.13881  Sterimol/B3: 4.28689
  Sterimol/B4: 5.10932  Sterimol/L: 22.2751 
 
 Surface and Volume Properties
  Accessible surface: 663.204  Positive charged surface: 370.543  Negative charged surface: 292.661  Volume: 358.875
  Hydrophobic surface: 498.118  Hydrophilic surface: 165.086
 
 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.