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PUBCHEM-ZINC02872454

 MMsINC code: MMs02949343
Type: Neutral
Formula: C13H12ClNO4S
SMILES:   Clc1c2c(sc1C(=O)NC(C(OC)=O)CO)cccc2
InChI:   InChI=1/C13H12ClNO4S/c1-19-13(18)8(6-16)15-12(17)11-10(14)7-4-2-3-5-9(7)20-11/h2-5,8,16H,6H2,1H3,(H,15,17)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=52.9384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.761 g/mol  logS: -4.12428  SlogP: 1.8184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521534  Sterimol/B1: 2.52163  Sterimol/B2: 2.77015  Sterimol/B3: 4.95927
  Sterimol/B4: 6.1187  Sterimol/L: 16.6231 
 
 Surface and Volume Properties
  Accessible surface: 526.481  Positive charged surface: 292.878  Negative charged surface: 228.488  Volume: 261.75
  Hydrophobic surface: 416.779  Hydrophilic surface: 109.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.