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ASINEX-ZINC04453178

 MMsINC code: MMs00337019
Type: Tautomer
Formula: C16H13NO3S
SMILES:   s1cccc1C(=O)C=1C(NC(=O)C=1O)c1ccc(cc1)C
InChI:   InChI=1/C16H13NO3S/c1-9-4-6-10(7-5-9)13-12(15(19)16(20)17-13)14(18)11-3-2-8-21-11/h2-8,13,19H,1H3,(H,17,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=48.6771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.35 g/mol  logS: -4.24918  SlogP: 3.01792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147282  Sterimol/B1: 3.01184  Sterimol/B2: 3.54159  Sterimol/B3: 3.85834
  Sterimol/B4: 8.05129  Sterimol/L: 13.2057 
 
 Surface and Volume Properties
  Accessible surface: 510.942  Positive charged surface: 256.236  Negative charged surface: 254.706  Volume: 271.875
  Hydrophobic surface: 363.992  Hydrophilic surface: 146.95
 
 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:


MMs00337018
ASINEX-ZINC04453178