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ASINEX-ZINC03145423

 MMsINC code: MMs00286818
Type: Neutral
Formula: C14H17NO4S3
SMILES:   S\1c2c(N(CCCS(O)(=O)=O)/C/1=C/C(=S)C)cc(OC)cc2
InChI:   InChI=1/C14H17NO4S3/c1-10(20)8-14-15(6-3-7-22(16,17)18)12-9-11(19-2)4-5-13(12)21-14/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17,18)/b14-8-

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Potential Energy
Epot(MMFF94)=122.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.491 g/mol  logS: -4.37884  SlogP: 2.5507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575352  Sterimol/B1: 3.12919  Sterimol/B2: 3.41953  Sterimol/B3: 3.46335
  Sterimol/B4: 10.2795  Sterimol/L: 14.2619 
 
 Surface and Volume Properties
  Accessible surface: 571.484  Positive charged surface: 318.311  Negative charged surface: 253.173  Volume: 303.75
  Hydrophobic surface: 344.865  Hydrophilic surface: 226.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00286819
ASINEX-ZINC03145423