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PUBCHEM-ZINC05537699

 MMsINC code: MMs03301538
Type: Neutral
Formula: C10H14N2O2S2
SMILES:   S(C1CCS(=O)(=O)C1)c1nc(cc(n1)C)C
InChI:   InChI=1/C10H14N2O2S2/c1-7-5-8(2)12-10(11-7)15-9-3-4-16(13,14)6-9/h5,9H,3-4,6H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.366 g/mol  logS: -2.99944  SlogP: 1.37264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653199  Sterimol/B1: 1.98478  Sterimol/B2: 2.63669  Sterimol/B3: 4.15674
  Sterimol/B4: 6.78538  Sterimol/L: 13.4365 
 
 Surface and Volume Properties
  Accessible surface: 454.105  Positive charged surface: 251.795  Negative charged surface: 202.31  Volume: 224.625
  Hydrophobic surface: 325.099  Hydrophilic surface: 129.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.