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CHEMBLOCK-ZINC06668836

 MMsINC code: MMs00583124
Type: Neutral
Formula: C14H13NO4S2
SMILES:   s1cc(S(=O)(=O)N2Cc3c(cccc3)C2C)cc1C(O)=O
InChI:   InChI=1/C14H13NO4S2/c1-9-12-5-3-2-4-10(12)7-15(9)21(18,19)11-6-13(14(16)17)20-8-11/h2-6,8-9H,7H2,1H3,(H,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=34.9893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.393 g/mol  logS: -3.29202  SlogP: 3.0737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14137  Sterimol/B1: 2.37201  Sterimol/B2: 2.68957  Sterimol/B3: 5.57169
  Sterimol/B4: 6.27389  Sterimol/L: 14.5909 
 
 Surface and Volume Properties
  Accessible surface: 500.602  Positive charged surface: 235.383  Negative charged surface: 265.219  Volume: 271.125
  Hydrophobic surface: 322.089  Hydrophilic surface: 178.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00583125
CHEMBLOCK-ZINC06668836