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IFLAB-ZINC00567918

 MMsINC code: MMs01979231
Type: Neutral
Formula: C13H10ClNO2S
SMILES:   Clc1sc(cc1)C(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C13H10ClNO2S/c1-8(16)9-2-4-10(5-3-9)15-13(17)11-6-7-12(14)18-11/h2-7H,1H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=56.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.747 g/mol  logS: -4.51936  SlogP: 3.8564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143447  Sterimol/B1: 2.35186  Sterimol/B2: 2.92411  Sterimol/B3: 3.39602
  Sterimol/B4: 4.22392  Sterimol/L: 16.9486 
 
 Surface and Volume Properties
  Accessible surface: 478.651  Positive charged surface: 195.813  Negative charged surface: 282.839  Volume: 239.625
  Hydrophobic surface: 398.316  Hydrophilic surface: 80.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.