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ENAMINE-ZINC01793527

 MMsINC code: MMs01244384
Type: Neutral
Formula: C18H16N2O6S4
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(S(=O)(=O)N)cc2)\C(=O)N(C2CCS(=O)(=O)
C2)C1=S
InChI:   InChI=1/C18H16N2O6S4/c19-30(24,25)14-4-1-11(2-5-14)15-6-3-13(26-15)9-16-17(21)20(18(27)28-16)12-7-8-29(22,23)10-12/h1-6,9,12H,7-8,10H2,(H2,19,24,25)/b16-9+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.598 g/mol  logS: -7.07309  SlogP: 1.9823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492007  Sterimol/B1: 3.0183  Sterimol/B2: 4.06049  Sterimol/B3: 5.55103
  Sterimol/B4: 7.07732  Sterimol/L: 16.8351 
 
 Surface and Volume Properties
  Accessible surface: 667.775  Positive charged surface: 287.671  Negative charged surface: 380.104  Volume: 377.75
  Hydrophobic surface: 356.751  Hydrophilic surface: 311.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01244385
ENAMINE-ZINC01793527