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ENAMINE-ZINC06788797

 MMsINC code: MMs01698395
Type: Neutral
Formula: C19H16N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)c2[nH]ccc2)n1Cc1ccccc1
InChI:   InChI=1/C19H16N4OS2/c24-16(15-8-4-10-20-15)13-26-19-22-21-18(17-9-5-11-25-17)23(19)12-14-6-2-1-3-7-14/h1-11,20H,12-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.496 g/mol  logS: -6.27203  SlogP: 4.6244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494075  Sterimol/B1: 2.16248  Sterimol/B2: 2.32264  Sterimol/B3: 4.94997
  Sterimol/B4: 8.8976  Sterimol/L: 18.3308 
 
 Surface and Volume Properties
  Accessible surface: 616.872  Positive charged surface: 303.685  Negative charged surface: 313.187  Volume: 346.5
  Hydrophobic surface: 464.72  Hydrophilic surface: 152.152
 
 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.