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OAKWOOD-ZINC04255842

 MMsINC code: MMs02550397
Type: Tautomer
Formula: C8H10S2
SMILES:   S(CC)c1ccc(S)cc1
InChI:   InChI=1/C8H10S2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.3 g/mol  logS: -3.75147  SlogP: 3.0873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269198  Sterimol/B1: 2.41136  Sterimol/B2: 2.55408  Sterimol/B3: 3.73429
  Sterimol/B4: 4.07629  Sterimol/L: 12.6476 
 
 Surface and Volume Properties
  Accessible surface: 367.536  Positive charged surface: 194.032  Negative charged surface: 173.505  Volume: 167.375
  Hydrophobic surface: 255.253  Hydrophilic surface: 112.283
 
 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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Parent related molecule:


MMs02550396
OAKWOOD-ZINC04255842