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PUBCHEM-ZINC00428587

 MMsINC code: MMs02682554
Type: Neutral
Formula: C12H12N2O2S2
SMILES:   S\1c2c(N(C)/C/1=N\C(=O)CSC(=O)C)cccc2
InChI:   InChI=1/C12H12N2O2S2/c1-8(15)17-7-11(16)13-12-14(2)9-5-3-4-6-10(9)18-12/h3-6H,7H2,1-2H3/b13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.372 g/mol  logS: -3.9801  SlogP: 2.3908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542108  Sterimol/B1: 3.0439  Sterimol/B2: 3.13184  Sterimol/B3: 4.10042
  Sterimol/B4: 5.72832  Sterimol/L: 15.4842 
 
 Surface and Volume Properties
  Accessible surface: 475.944  Positive charged surface: 242.695  Negative charged surface: 233.249  Volume: 246
  Hydrophobic surface: 308.933  Hydrophilic surface: 167.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.