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ASINEX-ZINC04453191

 MMsINC code: MMs00337037
Type: Tautomer
Formula: C17H15NO3S
SMILES:   s1cccc1C(=O)C=1C(NC(=O)C=1O)c1ccc(cc1)CC
InChI:   InChI=1/C17H15NO3S/c1-2-10-5-7-11(8-6-10)14-13(16(20)17(21)18-14)15(19)12-4-3-9-22-12/h3-9,14,20H,2H2,1H3,(H,18,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=48.7962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.377 g/mol  logS: -4.7644  SlogP: 3.27187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115415  Sterimol/B1: 3.1513  Sterimol/B2: 4.28493  Sterimol/B3: 4.28738
  Sterimol/B4: 7.16725  Sterimol/L: 14.3037 
 
 Surface and Volume Properties
  Accessible surface: 536.468  Positive charged surface: 282.421  Negative charged surface: 254.046  Volume: 289.25
  Hydrophobic surface: 367.667  Hydrophilic surface: 168.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00337036
ASINEX-ZINC04453191