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NCID-ZINC01725369

 MMsINC code: MMs02349211
Type: Neutral
Formula: C13H16S
SMILES:   S(C)c1ccc(cc1)C=1CCCCC=1
InChI:   InChI=1/C13H16S/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h5,7-10H,2-4,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.337 g/mol  logS: -4.46527  SlogP: 4.3659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769967  Sterimol/B1: 2.77948  Sterimol/B2: 3.25566  Sterimol/B3: 3.63311
  Sterimol/B4: 4.74968  Sterimol/L: 14.4479 
 
 Surface and Volume Properties
  Accessible surface: 437.441  Positive charged surface: 275.206  Negative charged surface: 162.235  Volume: 218.5
  Hydrophobic surface: 384.28  Hydrophilic surface: 53.161
 
 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.