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ASINEX-ZINC01732768

 MMsINC code: MMs00255940
Type: Tautomer
Formula: C11H14N2S
SMILES:   S(CCCC)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C11H14N2S/c1-2-3-8-14-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.313 g/mol  logS: -4.47192  SlogP: 3.4551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147205  Sterimol/B1: 2.37532  Sterimol/B2: 2.37588  Sterimol/B3: 3.73449
  Sterimol/B4: 4.33222  Sterimol/L: 15.4466 
 
 Surface and Volume Properties
  Accessible surface: 444.728  Positive charged surface: 284.818  Negative charged surface: 159.91  Volume: 208.125
  Hydrophobic surface: 331.33  Hydrophilic surface: 113.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00255939
ASINEX-ZINC01732768