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KEYORGANICS-ZINC01388000

 MMsINC code: MMs02097539
Type: Neutral
Formula: C16H12ClNO3S
SMILES:   Clc1cc(ccc1)COc1c2cccnc2sc1C(OC)=O
InChI:   InChI=1/C16H12ClNO3S/c1-20-16(19)14-13(12-6-3-7-18-15(12)22-14)21-9-10-4-2-5-11(17)8-10/h2-8H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.795 g/mol  logS: -5.47889  SlogP: 4.5817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248949  Sterimol/B1: 2.40578  Sterimol/B2: 2.44091  Sterimol/B3: 2.9671
  Sterimol/B4: 10.8853  Sterimol/L: 14.2864 
 
 Surface and Volume Properties
  Accessible surface: 550.769  Positive charged surface: 294.006  Negative charged surface: 251.642  Volume: 289.5
  Hydrophobic surface: 489.432  Hydrophilic surface: 61.337
 
 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.