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ASINEX-ZINC00110087

 MMsINC code: MMs00076484
Type: Neutral
Formula: C10H11NO3S
SMILES:   s1cccc1C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C10H11NO3S/c12-9(8-4-2-6-15-8)11-5-1-3-7(11)10(13)14/h2,4,6-7H,1,3,5H2,(H,13,14)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=51.9256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.268 g/mol  logS: -1.77991  SlogP: 1.4373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775497  Sterimol/B1: 2.90734  Sterimol/B2: 3.26032  Sterimol/B3: 3.86508
  Sterimol/B4: 4.76895  Sterimol/L: 11.8145 
 
 Surface and Volume Properties
  Accessible surface: 399.766  Positive charged surface: 221.334  Negative charged surface: 178.432  Volume: 196.5
  Hydrophobic surface: 287.36  Hydrophilic surface: 112.406
 
 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


MMs00076485
ASINEX-ZINC00110087