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PUBCHEM-ZINC06438313

 MMsINC code: MMs03728819
Type: Neutral
Formula: C16H13N4OS+
SMILES:   s1cc[n+]2cc([nH]c12)CC(=O)Nc1c2c(ccc1)cncc2
InChI:   InChI=1/C16H12N4OS/c21-15(8-12-10-20-6-7-22-16(20)18-12)19-14-3-1-2-11-9-17-5-4-13(11)14/h1-7,9-10H,8H2,(H,19,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.373 g/mol  logS: -4.19369  SlogP: 2.54427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520171  Sterimol/B1: 2.53264  Sterimol/B2: 3.40631  Sterimol/B3: 4.06358
  Sterimol/B4: 6.89435  Sterimol/L: 16.8622 
 
 Surface and Volume Properties
  Accessible surface: 534.767  Positive charged surface: 353.584  Negative charged surface: 170.189  Volume: 278.625
  Hydrophobic surface: 436.866  Hydrophilic surface: 97.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.