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ENAMINE-ZINC03888966

 MMsINC code: MMs01530008
Type: Neutral
Formula: C11H11NS2
SMILES:   s1cc(cc1)CSc1ccccc1N
InChI:   InChI=1/C11H11NS2/c12-10-3-1-2-4-11(10)14-8-9-5-6-13-7-9/h1-7H,8,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.348 g/mol  logS: -3.54881  SlogP: 3.889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684024  Sterimol/B1: 3.27546  Sterimol/B2: 3.3963  Sterimol/B3: 3.95819
  Sterimol/B4: 5.23836  Sterimol/L: 13.6496 
 
 Surface and Volume Properties
  Accessible surface: 427.086  Positive charged surface: 208.967  Negative charged surface: 218.119  Volume: 209.25
  Hydrophobic surface: 347.43  Hydrophilic surface: 79.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.