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NCID-ZINC01733404

 MMsINC code: MMs02355890
Type: Neutral
Formula: C11H16S
SMILES:   S(CCCC)c1ccc(cc1)C
InChI:   InChI=1/C11H16S/c1-3-4-9-12-11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -3.9244  SlogP: 3.88722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202019  Sterimol/B1: 2.37499  Sterimol/B2: 2.51178  Sterimol/B3: 3.38279
  Sterimol/B4: 4.48518  Sterimol/L: 14.7546 
 
 Surface and Volume Properties
  Accessible surface: 429.012  Positive charged surface: 268.356  Negative charged surface: 160.657  Volume: 201.125
  Hydrophobic surface: 369.744  Hydrophilic surface: 59.268
 
 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.