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IFLAB-ZINC04275780

 MMsINC code: MMs02034443
Type: Neutral
Formula: C12H9ClN2O2S
SMILES:   Clc1ccccc1C(=O)Nc1sccc1C(=O)N
InChI:   InChI=1/C12H9ClN2O2S/c13-9-4-2-1-3-7(9)11(17)15-12-8(10(14)16)5-6-18-12/h1-6H,(H2,14,16)(H,15,17)

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Potential Energy
Epot(MMFF94)=57.3377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.735 g/mol  logS: -4.30629  SlogP: 2.7527  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.13742e-07  Sterimol/B1: 2.17989  Sterimol/B2: 2.19011  Sterimol/B3: 2.81499
  Sterimol/B4: 6.5293  Sterimol/L: 13.556 
 
 Surface and Volume Properties
  Accessible surface: 457.326  Positive charged surface: 201.294  Negative charged surface: 256.031  Volume: 234.875
  Hydrophobic surface: 339.699  Hydrophilic surface: 117.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.