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IBS-ZINC04029038

 MMsINC code: MMs01875747
Type: Neutral
Formula: C8H6Cl3NO3S
SMILES:   Clc1c(Cl)c(Cl)sc1C(=O)CC(N)C(O)=O
InChI:   InChI=1/C8H6Cl3NO3S/c9-4-5(10)7(11)16-6(4)3(13)1-2(12)8(14)15/h2H,1,12H2,(H,14,15)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=39.2123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.565 g/mol  logS: -3.57971  SlogP: 2.693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595911  Sterimol/B1: 2.88633  Sterimol/B2: 2.99487  Sterimol/B3: 3.97597
  Sterimol/B4: 4.88382  Sterimol/L: 13.2609 
 
 Surface and Volume Properties
  Accessible surface: 444.861  Positive charged surface: 153.084  Negative charged surface: 291.777  Volume: 216.375
  Hydrophobic surface: 279.237  Hydrophilic surface: 165.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.