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MAYBRIDGE-ZINC00165745

 MMsINC code: MMs02145054
Type: Neutral
Formula: C17H14N4OS
SMILES:   S=C(Nc1[nH]nc(c1)-c1ccccc1)NC(=O)c1ccccc1
InChI:   InChI=1/C17H14N4OS/c22-16(13-9-5-2-6-10-13)19-17(23)18-15-11-14(20-21-15)12-7-3-1-4-8-12/h1-11H,(H3,18,19,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.392 g/mol  logS: -5.96084  SlogP: 3.2035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00634421  Sterimol/B1: 2.38428  Sterimol/B2: 3.05899  Sterimol/B3: 3.35861
  Sterimol/B4: 6.53925  Sterimol/L: 19.0982 
 
 Surface and Volume Properties
  Accessible surface: 562.447  Positive charged surface: 290.987  Negative charged surface: 271.46  Volume: 296
  Hydrophobic surface: 391.404  Hydrophilic surface: 171.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.