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NCID-ZINC01692666

MMsINC code: MMs02324295

Type: Neutral
Formula: C12H14S2
SMILES:   s1c(C)c(cc1C)-c1cc(sc1C)C
InChI:   InChI=1/C12H14S2/c1-7-5-11(9(3)13-7)12-6-8(2)14-10(12)4/h5-6H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.5244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.376 g/mol  logS: -4.37232  SlogP: 4.71028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172783  Sterimol/B1: 2.49995  Sterimol/B2: 3.66666  Sterimol/B3: 4.31886
  Sterimol/B4: 6.2252  Sterimol/L: 12.4618 
 
 Surface and Volume Properties
  Accessible surface: 435.145  Positive charged surface: 231.713  Negative charged surface: 201.647  Volume: 222.125
  Hydrophobic surface: 435.145  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.