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MAYBRIDGE-ZINC04324909

 MMsINC code: MMs02167015
Type: Neutral
Formula: C13H12ClNO4S
SMILES:   Clc1cc2c(scc2CNC(=O)COCC(O)=O)cc1
InChI:   InChI=1/C13H12ClNO4S/c14-9-1-2-11-10(3-9)8(7-20-11)4-15-12(16)5-19-6-13(17)18/h1-3,7H,4-6H2,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=49.8833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.761 g/mol  logS: -3.90421  SlogP: 2.5385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468105  Sterimol/B1: 2.93842  Sterimol/B2: 3.58922  Sterimol/B3: 3.93407
  Sterimol/B4: 6.71607  Sterimol/L: 16.8872 
 
 Surface and Volume Properties
  Accessible surface: 541.824  Positive charged surface: 267.82  Negative charged surface: 269.57  Volume: 263.75
  Hydrophobic surface: 376.832  Hydrophilic surface: 164.992
 
 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


MMs02167016
MAYBRIDGE-ZINC04324909