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PUBCHEM-ZINC02880385

 MMsINC code: MMs02952149
Type: Neutral
Formula: C12H17ClOS
SMILES:   Clc1ccc(OCCCSC(C)C)cc1
InChI:   InChI=1/C12H17ClOS/c1-10(2)15-9-3-8-14-12-6-4-11(13)5-7-12/h4-7,10H,3,8-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.786 g/mol  logS: -4.01762  SlogP: 4.2505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260785  Sterimol/B1: 2.43765  Sterimol/B2: 2.79752  Sterimol/B3: 3.56437
  Sterimol/B4: 4.99019  Sterimol/L: 17.4224 
 
 Surface and Volume Properties
  Accessible surface: 498.391  Positive charged surface: 283.645  Negative charged surface: 214.746  Volume: 241.25
  Hydrophobic surface: 420.313  Hydrophilic surface: 78.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.