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NCID-ZINC01692340

 MMsINC code: MMs02324091
Type: Neutral
Formula: C12H14N2S
SMILES:   S(CCCC)c1ncnc2c1cccc2
InChI:   InChI=1/C12H14N2S/c1-2-3-8-15-12-10-6-4-5-7-11(10)13-9-14-12/h4-7,9H,2-3,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.324 g/mol  logS: -4.51128  SlogP: 3.522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015251  Sterimol/B1: 2.37519  Sterimol/B2: 2.37573  Sterimol/B3: 3.87142
  Sterimol/B4: 5.49578  Sterimol/L: 15.4168 
 
 Surface and Volume Properties
  Accessible surface: 451.854  Positive charged surface: 300.149  Negative charged surface: 146.578  Volume: 221.25
  Hydrophobic surface: 333.707  Hydrophilic surface: 118.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.