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PUBCHEM-ZINC02007846

 MMsINC code: MMs02847302
Type: Neutral
Formula: C8H12N2O2S2
SMILES:   S(CN1C(=O)CCC1=O)C(=S)N(C)C
InChI:   InChI=1/C8H12N2O2S2/c1-9(2)8(13)14-5-10-6(11)3-4-7(10)12/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.37911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.328 g/mol  logS: -2.24893  SlogP: 0.6726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809977  Sterimol/B1: 3.90785  Sterimol/B2: 3.94642  Sterimol/B3: 4.06238
  Sterimol/B4: 4.18366  Sterimol/L: 13.0371 
 
 Surface and Volume Properties
  Accessible surface: 425.012  Positive charged surface: 271.29  Negative charged surface: 153.722  Volume: 205
  Hydrophobic surface: 262.479  Hydrophilic surface: 162.533
 
 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.