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ENAMINE-ZINC06163943

 MMsINC code: MMs01659130
Type: Ionized
Formula: C20H23N3O3S2
SMILES:   S(C(C(=O)C)c1ccccc1)c1[nH+]c2cc(S(=O)([O-])=[NH])ccc2n1CCCC
InChI:   InChI=1/C20H22N3O3S2/c1-3-4-12-23-18-11-10-16(28(21,25)26)13-17(18)22-20(23)27-19(14(2)24)15-8-6-5-7-9-15/h5-11,13,19H,3-4,12H2,1-2H3,(H-,21,25,26)/q-1/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -6.69915  SlogP: 4.0114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859111  Sterimol/B1: 2.51334  Sterimol/B2: 2.65936  Sterimol/B3: 4.85143
  Sterimol/B4: 10.5358  Sterimol/L: 17.8325 
 
 Surface and Volume Properties
  Accessible surface: 670.038  Positive charged surface: 365.538  Negative charged surface: 304.5  Volume: 382.875
  Hydrophobic surface: 469.911  Hydrophilic surface: 200.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 2
  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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Parent related molecule:


MMs01659128
ENAMINE-ZINC06163943