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ASINEX-ZINC05005678

 MMsINC code: MMs00433779
Type: Neutral
Formula: C15H20S
SMILES:   S1CC2C(CC1c1ccccc1)CCCC2
InChI:   InChI=1/C15H20S/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15/h1-3,6-7,13-15H,4-5,8-11H2/t13-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.391 g/mol  logS: -4.74986  SlogP: 4.7665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289369  Sterimol/B1: 2.34645  Sterimol/B2: 3.9197  Sterimol/B3: 4.52522
  Sterimol/B4: 5.83676  Sterimol/L: 11.361 
 
 Surface and Volume Properties
  Accessible surface: 434.235  Positive charged surface: 291.104  Negative charged surface: 143.13  Volume: 242.25
  Hydrophobic surface: 396.57  Hydrophilic surface: 37.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.