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PUBCHEM-ZINC05537674

 MMsINC code: MMs03301534
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0214 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: 0.071252  Sterimol/B1: 1.969  Sterimol/B2: 2.70467  Sterimol/B3: 4.35529
  Sterimol/B4: 6.76085  Sterimol/L: 13.3977 
 
 Surface and Volume Properties
  Accessible surface: 455.363  Positive charged surface: 253.636  Negative charged surface: 201.728  Volume: 223.5
  Hydrophobic surface: 324.529  Hydrophilic surface: 130.834
 
 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.