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NCID-ZINC01675690

 MMsINC code: MMs02311003
Type: Neutral
Formula: C10H14S
SMILES:   S(CCCC)c1ccccc1
InChI:   InChI=1/C10H14S/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.288 g/mol  logS: -3.45048  SlogP: 3.5788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220651  Sterimol/B1: 2.37554  Sterimol/B2: 2.37638  Sterimol/B3: 3.93946
  Sterimol/B4: 3.95609  Sterimol/L: 13.6804 
 
 Surface and Volume Properties
  Accessible surface: 399.955  Positive charged surface: 243.907  Negative charged surface: 156.047  Volume: 184.25
  Hydrophobic surface: 340.686  Hydrophilic surface: 59.269
 
 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.