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PUBCHEM-ZINC00395908

 MMsINC code: MMs02673276
Type: Ionized
Formula: C10H10NO3S-
SMILES:   s1cccc1CN1C(CCC1=O)C(=O)[O-]
InChI:   InChI=1/C10H11NO3S/c12-9-4-3-8(10(13)14)11(9)6-7-2-1-5-15-7/h1-2,5,8H,3-4,6H2,(H,13,14)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=26.9313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -1.72051  SlogP: 0.2554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196081  Sterimol/B1: 3.02175  Sterimol/B2: 3.42681  Sterimol/B3: 4.28069
  Sterimol/B4: 4.99063  Sterimol/L: 10.8477 
 
 Surface and Volume Properties
  Accessible surface: 400.902  Positive charged surface: 191.21  Negative charged surface: 209.691  Volume: 197.25
  Hydrophobic surface: 278.619  Hydrophilic surface: 122.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02673275
PUBCHEM-ZINC00395908