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NCID-ZINC00281125

 MMsINC code: MMs02213903
Type: Neutral
Formula: C11H10S2
SMILES:   s1cc(SCc2ccccc2)cc1
InChI:   InChI=1/C11H10S2/c1-2-4-10(5-3-1)8-13-11-6-7-12-9-11/h1-7,9H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.333 g/mol  logS: -3.82793  SlogP: 4.3068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750225  Sterimol/B1: 3.26127  Sterimol/B2: 3.61731  Sterimol/B3: 3.62033
  Sterimol/B4: 3.85508  Sterimol/L: 14.0642 
 
 Surface and Volume Properties
  Accessible surface: 413.446  Positive charged surface: 181.139  Negative charged surface: 232.307  Volume: 201.375
  Hydrophobic surface: 378.956  Hydrophilic surface: 34.49
 
 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.