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ASINEX-ZINC00341991

 MMsINC code: MMs00121222
Type: Neutral
Formula: C15H13NO3S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(C)C1=O)cccc2
InChI:   InChI=1/C15H13NO3S/c1-16-11-6-3-2-5-10(11)15(19,14(16)18)9-12(17)13-7-4-8-20-13/h2-8,19H,9H2,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=68.7812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.339 g/mol  logS: -3.18868  SlogP: 2.4966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882405  Sterimol/B1: 2.34158  Sterimol/B2: 2.70554  Sterimol/B3: 4.71279
  Sterimol/B4: 7.63107  Sterimol/L: 14.6109 
 
 Surface and Volume Properties
  Accessible surface: 490.984  Positive charged surface: 268.189  Negative charged surface: 222.795  Volume: 256.125
  Hydrophobic surface: 413.218  Hydrophilic surface: 77.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.