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ASINEX-ZINC02490704

 MMsINC code: MMs00273225
Type: Ionized
Formula: C13H18NO4S-
SMILES:   S(=O)(=O)(NCCCCCCC(=O)[O-])c1ccccc1
InChI:   InChI=1/C13H19NO4S/c15-13(16)10-6-1-2-7-11-14-19(17,18)12-8-4-3-5-9-12/h3-5,8-9,14H,1-2,6-7,10-11H2,(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=-2.12954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.356 g/mol  logS: -2.4816  SlogP: 0.6653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597186  Sterimol/B1: 2.40281  Sterimol/B2: 3.28528  Sterimol/B3: 4.54186
  Sterimol/B4: 6.75666  Sterimol/L: 16.9195 
 
 Surface and Volume Properties
  Accessible surface: 535.889  Positive charged surface: 306.35  Negative charged surface: 229.538  Volume: 265.625
  Hydrophobic surface: 351.043  Hydrophilic surface: 184.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00273224
ASINEX-ZINC02490704