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PUBCHEM-ZINC00216555

 MMsINC code: MMs02640956
Type: Neutral
Formula: C14H16N2O4S2
SMILES:   s1c2c(cc(S(=O)(=O)N3CCCCC3)cc2)c(N)c1C(O)=O
InChI:   InChI=1/C14H16N2O4S2/c15-12-10-8-9(4-5-11(10)21-13(12)14(17)18)22(19,20)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,15H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=26.0175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.424 g/mol  logS: -3.39622  SlogP: 2.3563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645781  Sterimol/B1: 2.78894  Sterimol/B2: 3.7919  Sterimol/B3: 3.93339
  Sterimol/B4: 6.56415  Sterimol/L: 16.2074 
 
 Surface and Volume Properties
  Accessible surface: 524.751  Positive charged surface: 304.416  Negative charged surface: 214.799  Volume: 282.25
  Hydrophobic surface: 334.095  Hydrophilic surface: 190.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02640957
PUBCHEM-ZINC00216555