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MAYBRIDGE-ZINC04334867

 MMsINC code: MMs02167933
Type: Neutral
Formula: C15H12Cl2N2O4S
SMILES:   Clc1cccc(Cl)c1Oc1ncc(NC(=O)CSCC(O)=O)cc1
InChI:   InChI=1/C15H12Cl2N2O4S/c16-10-2-1-3-11(17)15(10)23-13-5-4-9(6-18-13)19-12(20)7-24-8-14(21)22/h1-6H,7-8H2,(H,19,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=95.0447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.243 g/mol  logS: -4.8791  SlogP: 3.937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418708  Sterimol/B1: 2.53217  Sterimol/B2: 3.96337  Sterimol/B3: 5.18823
  Sterimol/B4: 5.35381  Sterimol/L: 20.1894 
 
 Surface and Volume Properties
  Accessible surface: 611.982  Positive charged surface: 310.318  Negative charged surface: 301.664  Volume: 310.5
  Hydrophobic surface: 434.961  Hydrophilic surface: 177.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02167934
MAYBRIDGE-ZINC04334867