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IFLAB-ZINC05183306

 MMsINC code: MMs02078494
Type: Ionized
Formula: C18H18N3O4S2-
SMILES:   S\1c2cc(S(=O)([O-])=[NH])ccc2N(CCC)/C/1=N/C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C18H18N3O4S2/c1-3-10-21-15-9-8-14(27(19,23)24)11-16(15)26-18(21)20-17(22)12-4-6-13(25-2)7-5-12/h4-9,11H,3,10H2,1-2H3,(H-,19,23,24)/q-1/b20-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.491 g/mol  logS: -5.19181  SlogP: 3.1853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112552  Sterimol/B1: 2.18427  Sterimol/B2: 3.39012  Sterimol/B3: 5.27382
  Sterimol/B4: 11.2096  Sterimol/L: 17.4818 
 
 Surface and Volume Properties
  Accessible surface: 646.018  Positive charged surface: 347.171  Negative charged surface: 298.847  Volume: 353.125
  Hydrophobic surface: 429.816  Hydrophilic surface: 216.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs02078493
IFLAB-ZINC05183306