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PUBCHEM-ZINC06451889

 MMsINC code: MMs03740764
Type: Neutral
Formula: C14H14N3OS+
SMILES:   s1cc[n+]2cc([nH]c12)CC(=O)NCc1ccccc1
InChI:   InChI=1/C14H13N3OS/c18-13(15-9-11-4-2-1-3-5-11)8-12-10-17-6-7-19-14(17)16-12/h1-7,10H,8-9H2,(H,15,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.352 g/mol  logS: -3.51799  SlogP: 1.94017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035366  Sterimol/B1: 3.06229  Sterimol/B2: 3.49069  Sterimol/B3: 3.60322
  Sterimol/B4: 3.79564  Sterimol/L: 17.7801 
 
 Surface and Volume Properties
  Accessible surface: 524.016  Positive charged surface: 330.594  Negative charged surface: 193.422  Volume: 255
  Hydrophobic surface: 420.853  Hydrophilic surface: 103.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.