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ASINEX-ZINC00227460

 MMsINC code: MMs00094601
Type: Ionized
Formula: C11H14NO3S-
SMILES:   s1c(C)c(C)c(C(=O)[O-])c1NC(=O)C(C)C
InChI:   InChI=1/C11H15NO3S/c1-5(2)9(13)12-10-8(11(14)15)6(3)7(4)16-10/h5H,1-4H3,(H,12,13)(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=16.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.303 g/mol  logS: -2.66659  SlogP: 1.32294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467927  Sterimol/B1: 2.92877  Sterimol/B2: 3.45617  Sterimol/B3: 3.84696
  Sterimol/B4: 5.66965  Sterimol/L: 13.2599 
 
 Surface and Volume Properties
  Accessible surface: 446.876  Positive charged surface: 253.813  Negative charged surface: 193.063  Volume: 220.875
  Hydrophobic surface: 305.406  Hydrophilic surface: 141.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00094600
ASINEX-ZINC00227460