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PUBCHEM-ZINC05604144

 MMsINC code: MMs03321823
Type: Neutral
Formula: C14H15N3O2S2
SMILES:   S(C#N)C=1CCCCC=1\C=N\NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C14H15N3O2S2/c15-11-20-14-9-5-4-6-12(14)10-16-17-21(18,19)13-7-2-1-3-8-13/h1-3,7-8,10,17H,4-6,9H2/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.425 g/mol  logS: -4.38058  SlogP: 2.99308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910947  Sterimol/B1: 2.77249  Sterimol/B2: 2.79854  Sterimol/B3: 5.281
  Sterimol/B4: 6.80387  Sterimol/L: 14.4444 
 
 Surface and Volume Properties
  Accessible surface: 550.315  Positive charged surface: 294.878  Negative charged surface: 255.437  Volume: 284.375
  Hydrophobic surface: 366.105  Hydrophilic surface: 184.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.