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ENAMINE-ZINC03225242

 MMsINC code: MMs01315662
Type: Neutral
Formula: C16H14N4OS2
SMILES:   S(c1ccccc1NC(=O)CSc1[nH]ncn1)c1ccccc1
InChI:   InChI=1/C16H14N4OS2/c21-15(10-22-16-17-11-18-20-16)19-13-8-4-5-9-14(13)23-12-6-2-1-3-7-12/h1-9,11H,10H2,(H,19,21)(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.447 g/mol  logS: -6.44821  SlogP: 3.6867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041177  Sterimol/B1: 2.95888  Sterimol/B2: 3.58563  Sterimol/B3: 3.7858
  Sterimol/B4: 7.74888  Sterimol/L: 18.4504 
 
 Surface and Volume Properties
  Accessible surface: 590.203  Positive charged surface: 341.105  Negative charged surface: 249.098  Volume: 306.125
  Hydrophobic surface: 366.526  Hydrophilic surface: 223.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.