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ENAMINE-ZINC04669010

 MMsINC code: MMs01550946
Type: Neutral
Formula: C18H12ClNO4S
SMILES:   Clc1ccc(cc1)\C=C\1/SC(=O)N(Cc2cc(ccc2)C(O)=O)C/1=O
InChI:   InChI=1/C18H12ClNO4S/c19-14-6-4-11(5-7-14)9-15-16(21)20(18(24)25-15)10-12-2-1-3-13(8-12)17(22)23/h1-9H,10H2,(H,22,23)/b15-9+

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Potential Energy
Epot(MMFF94)=52.7579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.816 g/mol  logS: -5.45626  SlogP: 4.5411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06793  Sterimol/B1: 2.88898  Sterimol/B2: 4.26546  Sterimol/B3: 5.44908
  Sterimol/B4: 6.36377  Sterimol/L: 14.3974 
 
 Surface and Volume Properties
  Accessible surface: 566.13  Positive charged surface: 249.765  Negative charged surface: 316.364  Volume: 316.25
  Hydrophobic surface: 368.974  Hydrophilic surface: 197.156
 
 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


MMs01550947
ENAMINE-ZINC04669010