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ASINEX-ZINC04453178

 MMsINC code: MMs00337018
Type: Neutral
Formula: C16H13NO3S
SMILES:   s1cccc1C(=O)C1C(NC(=O)C1=O)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/h2-8,12-13H,1H3,(H,17,20)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=48.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.35 g/mol  logS: -4.14752  SlogP: 2.39112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123668  Sterimol/B1: 2.52  Sterimol/B2: 3.30972  Sterimol/B3: 4.01975
  Sterimol/B4: 7.88658  Sterimol/L: 14.5631 
 
 Surface and Volume Properties
  Accessible surface: 511.91  Positive charged surface: 236.369  Negative charged surface: 275.541  Volume: 269.875
  Hydrophobic surface: 376.913  Hydrophilic surface: 134.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00337022
ASINEX-ZINC04453178


MMs00337020
ASINEX-ZINC04453178


MMs00337021
ASINEX-ZINC04453178


MMs00337019
ASINEX-ZINC04453178