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ENAMINE-ZINC01463551

 MMsINC code: MMs01240834
Type: Neutral
Formula: C12H9NS3
SMILES:   s1cccc1CSc1sc2c(n1)cccc2
InChI:   InChI=1/C12H9NS3/c1-2-6-11-10(5-1)13-12(16-11)15-8-9-4-3-7-14-9/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.409 g/mol  logS: -5.2677  SlogP: 4.9165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288951  Sterimol/B1: 3.29419  Sterimol/B2: 3.32605  Sterimol/B3: 3.91915
  Sterimol/B4: 4.56836  Sterimol/L: 16.0277 
 
 Surface and Volume Properties
  Accessible surface: 470.214  Positive charged surface: 201.133  Negative charged surface: 269.081  Volume: 231.25
  Hydrophobic surface: 394.492  Hydrophilic surface: 75.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.