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ACROSORGANICS-ZINC01641089

 MMsINC code: MMs00010092
Type: Neutral
Formula: C12H10S2
SMILES:   S(Sc1ccccc1)c1ccccc1
InChI:   InChI=1/C12H10S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.344 g/mol  logS: -5.33394  SlogP: 4.486  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144371  Sterimol/B1: 2.25835  Sterimol/B2: 3.15829  Sterimol/B3: 4.37949
  Sterimol/B4: 5.44311  Sterimol/L: 12.3406 
 
 Surface and Volume Properties
  Accessible surface: 415.863  Positive charged surface: 184.76  Negative charged surface: 231.103  Volume: 209.875
  Hydrophobic surface: 415.863  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.