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ASINEX-ZINC00565333

 MMsINC code: MMs00139824
Type: Neutral
Formula: C16H15NO3S
SMILES:   s1cccc1C(=O)CC1(O)c2c(NC1=O)cc(cc2C)C
InChI:   InChI=1/C16H15NO3S/c1-9-6-10(2)14-11(7-9)17-15(19)16(14,20)8-12(18)13-4-3-5-21-13/h3-7,20H,8H2,1-2H3,(H,17,19)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=75.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.366 g/mol  logS: -4.24251  SlogP: 3.08914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898393  Sterimol/B1: 2.55155  Sterimol/B2: 4.29009  Sterimol/B3: 4.96911
  Sterimol/B4: 4.98656  Sterimol/L: 15.7496 
 
 Surface and Volume Properties
  Accessible surface: 512.763  Positive charged surface: 268.809  Negative charged surface: 243.954  Volume: 272.625
  Hydrophobic surface: 400.74  Hydrophilic surface: 112.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.