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ASINEX-ZINC04201389

 MMsINC code: MMs00317563
Type: Ionized
Formula: C9H10NO3S-
SMILES:   s1cccc1C(=O)NC(CC)C(=O)[O-]
InChI:   InChI=1/C9H11NO3S/c1-2-6(9(12)13)10-8(11)7-4-3-5-14-7/h3-6H,2H2,1H3,(H,10,11)(H,12,13)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=23.9902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.249 g/mol  logS: -2.12295  SlogP: 0.0064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878261  Sterimol/B1: 1.98389  Sterimol/B2: 2.45183  Sterimol/B3: 3.66502
  Sterimol/B4: 6.35511  Sterimol/L: 12.025 
 
 Surface and Volume Properties
  Accessible surface: 402.421  Positive charged surface: 186.248  Negative charged surface: 216.173  Volume: 186.875
  Hydrophobic surface: 269.126  Hydrophilic surface: 133.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00317562
ASINEX-ZINC04201389