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MDPI-ZINC03847551

 MMsINC code: MMs02181070
Type: Neutral
Formula: C14H9NO2S
SMILES:   s1cccc1\C=C\1/c2c(cccc2)C(=O)NC/1=O
InChI:   InChI=1/C14H9NO2S/c16-13-11-6-2-1-5-10(11)12(14(17)15-13)8-9-4-3-7-18-9/h1-8H,(H,15,16,17)/b12-8-

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Potential Energy
Epot(MMFF94)=71.7233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.297 g/mol  logS: -4.1307  SlogP: 2.5587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262014  Sterimol/B1: 2.50904  Sterimol/B2: 3.03932  Sterimol/B3: 3.28792
  Sterimol/B4: 6.67676  Sterimol/L: 13.6801 
 
 Surface and Volume Properties
  Accessible surface: 433.751  Positive charged surface: 210.393  Negative charged surface: 223.359  Volume: 227.25
  Hydrophobic surface: 334.873  Hydrophilic surface: 98.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.