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NCID-ZINC01560260

 MMsINC code: MMs02222741
Type: Neutral
Formula: C13H12Cl2N2O3S
SMILES:   Clc1sc(Cl)cc1CO\N=C\c1c(O)c(ncc1CO)C
InChI:   InChI=1/C13H12Cl2N2O3S/c1-7-12(19)10(9(5-18)3-16-7)4-17-20-6-8-2-11(14)21-13(8)15/h2-4,18-19H,5-6H2,1H3/b17-4+

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Potential Energy
Epot(MMFF94)=70.8983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.222 g/mol  logS: -3.59561  SlogP: 4.03972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120877  Sterimol/B1: 2.19837  Sterimol/B2: 2.46252  Sterimol/B3: 2.51713
  Sterimol/B4: 8.58522  Sterimol/L: 15.3566 
 
 Surface and Volume Properties
  Accessible surface: 567.547  Positive charged surface: 293.435  Negative charged surface: 274.113  Volume: 285.75
  Hydrophobic surface: 443.796  Hydrophilic surface: 123.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.