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NCID-ZINC00388282

 MMsINC code: MMs02214614
Type: Neutral
Formula: C8H10S2
SMILES:   SCc1ccc(cc1)CS
InChI:   InChI=1/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.3 g/mol  logS: -3.30892  SlogP: 3.079  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0597609  Sterimol/B1: 2.42006  Sterimol/B2: 3.24581  Sterimol/B3: 3.45223
  Sterimol/B4: 4.81553  Sterimol/L: 12.6344 
 
 Surface and Volume Properties
  Accessible surface: 369.451  Positive charged surface: 207.074  Negative charged surface: 162.377  Volume: 167.125
  Hydrophobic surface: 249.53  Hydrophilic surface: 119.921
 
 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.