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PUBCHEM-ZINC02531712

 MMsINC code: MMs02895286
Type: Neutral
Formula: C16H14Cl2OS
SMILES:   Clc1cc(ccc1Cl)C(=O)CCSc1ccc(cc1)C
InChI:   InChI=1/C16H14Cl2OS/c1-11-2-5-13(6-3-11)20-9-8-16(19)12-4-7-14(17)15(18)10-12/h2-7,10H,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=55.9316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.259 g/mol  logS: -6.32995  SlogP: 5.66692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0064838  Sterimol/B1: 2.37866  Sterimol/B2: 2.5123  Sterimol/B3: 3.1333
  Sterimol/B4: 5.55196  Sterimol/L: 19.1281 
 
 Surface and Volume Properties
  Accessible surface: 562.276  Positive charged surface: 241.972  Negative charged surface: 320.304  Volume: 293
  Hydrophobic surface: 495.421  Hydrophilic surface: 66.855
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.