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PUBCHEM-ZINC03030645

 MMsINC code: MMs02983014
Type: Neutral
Formula: C14H18S
SMILES:   S1C2C(CC1c1ccccc1)CCCC2
InChI:   InChI=1/C14H18S/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-3,6-7,12-14H,4-5,8-10H2/t12-,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.364 g/mol  logS: -4.04663  SlogP: 4.5189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10813  Sterimol/B1: 3.14621  Sterimol/B2: 3.37887  Sterimol/B3: 4.05853
  Sterimol/B4: 4.12192  Sterimol/L: 13.1269 
 
 Surface and Volume Properties
  Accessible surface: 430.07  Positive charged surface: 273.106  Negative charged surface: 156.964  Volume: 228.125
  Hydrophobic surface: 395.073  Hydrophilic surface: 34.997
 
 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.