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ENAMINE-ZINC03489531

 MMsINC code: MMs01470424
Type: Neutral
Formula: C16H13ClO3S
SMILES:   Clc1ccc(cc1)C(=O)CSc1cc2OCCOc2cc1
InChI:   InChI=1/C16H13ClO3S/c17-12-3-1-11(2-4-12)14(18)10-21-13-5-6-15-16(9-13)20-8-7-19-15/h1-6,9H,7-8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.796 g/mol  logS: -5.48942  SlogP: 4.0862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00839047  Sterimol/B1: 2.86296  Sterimol/B2: 2.95979  Sterimol/B3: 3.08597
  Sterimol/B4: 5.33751  Sterimol/L: 18.3766 
 
 Surface and Volume Properties
  Accessible surface: 539.462  Positive charged surface: 281.578  Negative charged surface: 257.884  Volume: 282.75
  Hydrophobic surface: 454.899  Hydrophilic surface: 84.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.