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ASINEX-ZINC00716794

 MMsINC code: MMs00152818
Type: Neutral
Formula: C20H11ClO4S
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C/1\Sc2c(cccc2)C\1=O
InChI:   InChI=1/C20H11ClO4S/c21-15-7-5-11(9-14(15)20(23)24)16-8-6-12(25-16)10-18-19(22)13-3-1-2-4-17(13)26-18/h1-10H,(H,23,24)/b18-10-

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Potential Energy
Epot(MMFF94)=84.7691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.823 g/mol  logS: -7.45403  SlogP: 5.6277  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.29968e-07  Sterimol/B1: 2.18318  Sterimol/B2: 2.18682  Sterimol/B3: 4.49155
  Sterimol/B4: 7.43899  Sterimol/L: 16.9189 
 
 Surface and Volume Properties
  Accessible surface: 597.755  Positive charged surface: 276.634  Negative charged surface: 321.121  Volume: 327.375
  Hydrophobic surface: 447.516  Hydrophilic surface: 150.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00152819
ASINEX-ZINC00716794