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PUBCHEM-ZINC05849227

 MMsINC code: MMs03415745
Type: Neutral
Formula: C10H14N2O2S2
SMILES:   SC12N(CCC1)C(=O)C1(S)N(CCC1)C2=O
InChI:   InChI=1/C10H14N2O2S2/c13-7-9(15)3-1-5-11(9)8(14)10(16)4-2-6-12(7)10/h15-16H,1-6H2/t9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.366 g/mol  logS: -3.06614  SlogP: 0.497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196178  Sterimol/B1: 2.58589  Sterimol/B2: 4.04705  Sterimol/B3: 4.66872
  Sterimol/B4: 4.84225  Sterimol/L: 11.0177 
 
 Surface and Volume Properties
  Accessible surface: 413.407  Positive charged surface: 263.427  Negative charged surface: 149.98  Volume: 223.5
  Hydrophobic surface: 290.564  Hydrophilic surface: 122.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.