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NCID-ZINC01668523

 MMsINC code: MMs02304599
Type: Neutral
Formula: C14H11ClOS
SMILES:   Clc1ccc(SCC(=O)c2ccccc2)cc1
InChI:   InChI=1/C14H11ClOS/c15-12-6-8-13(9-7-12)17-10-14(16)11-4-2-1-3-5-11/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.76 g/mol  logS: -5.23982  SlogP: 4.315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00387522  Sterimol/B1: 2.3739  Sterimol/B2: 2.37619  Sterimol/B3: 3.23414
  Sterimol/B4: 5.15864  Sterimol/L: 15.932 
 
 Surface and Volume Properties
  Accessible surface: 479.596  Positive charged surface: 201.015  Negative charged surface: 278.581  Volume: 241.875
  Hydrophobic surface: 413.061  Hydrophilic surface: 66.535
 
 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.