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CHEMBLOCK-ZINC00071585

 MMsINC code: MMs00493883
Type: Neutral
Formula: C14H8ClNO4S
SMILES:   Clc1sccc1N1C(=O)c2c(ccc(c2)C(OC)=O)C1=O
InChI:   InChI=1/C14H8ClNO4S/c1-20-14(19)7-2-3-8-9(6-7)13(18)16(12(8)17)10-4-5-21-11(10)15/h2-6H,1H3

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Potential Energy
Epot(MMFF94)=81.0572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.74 g/mol  logS: -4.83962  SlogP: 2.9887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457588  Sterimol/B1: 3.37318  Sterimol/B2: 3.52448  Sterimol/B3: 4.79553
  Sterimol/B4: 5.02527  Sterimol/L: 16.6064 
 
 Surface and Volume Properties
  Accessible surface: 509.172  Positive charged surface: 229.26  Negative charged surface: 279.912  Volume: 261.5
  Hydrophobic surface: 399.117  Hydrophilic surface: 110.055
 
 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.