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ENAMINE-ZINC05602327

 MMsINC code: MMs01626321
Type: Neutral
Formula: C21H17NO4S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)-c1ccccc1)c1ccc(cc1)\C=C\C(O)=O
InChI:   InChI=1/C21H17NO4S/c23-21(24)15-8-16-6-13-20(14-7-16)27(25,26)22-19-11-9-18(10-12-19)17-4-2-1-3-5-17/h1-15,22H,(H,23,24)/b15-8+

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Potential Energy
Epot(MMFF94)=73.9105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.436 g/mol  logS: -5.94832  SlogP: 4.2522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104959  Sterimol/B1: 2.96159  Sterimol/B2: 3.5599  Sterimol/B3: 4.29227
  Sterimol/B4: 8.98356  Sterimol/L: 17.0024 
 
 Surface and Volume Properties
  Accessible surface: 631.437  Positive charged surface: 295.423  Negative charged surface: 325.756  Volume: 347.75
  Hydrophobic surface: 446.426  Hydrophilic surface: 185.011
 
 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


MMs01626322
ENAMINE-ZINC05602327