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PUBCHEM-ZINC01846080

 MMsINC code: MMs02824009
Type: Neutral
Formula: C10H11NO4S2
SMILES:   s1cccc1C(SC(C(=O)NCC(O)=O)C)=O
InChI:   InChI=1/C10H11NO4S2/c1-6(9(14)11-5-8(12)13)17-10(15)7-3-2-4-16-7/h2-4,6H,5H2,1H3,(H,11,14)(H,12,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=41.1974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.333 g/mol  logS: -3.03992  SlogP: 1.2108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371417  Sterimol/B1: 2.14175  Sterimol/B2: 2.51178  Sterimol/B3: 4.12789
  Sterimol/B4: 5.44959  Sterimol/L: 16.8726 
 
 Surface and Volume Properties
  Accessible surface: 483.846  Positive charged surface: 238.842  Negative charged surface: 245.004  Volume: 230.125
  Hydrophobic surface: 262.9  Hydrophilic surface: 220.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02824010
PUBCHEM-ZINC01846080