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ENAMINE-ZINC03410894

 MMsINC code: MMs01425653
Type: Neutral
Formula: C18H23N3O5S2
SMILES:   S(=O)(=O)(NC(C)C)c1cc(ccc1)C(=O)NC(C)c1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C18H23N3O5S2/c1-12(2)21-28(25,26)17-6-4-5-15(11-17)18(22)20-13(3)14-7-9-16(10-8-14)27(19,23)24/h4-13,21H,1-3H3,(H,20,22)(H2,19,23,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.2531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.53 g/mol  logS: -4.34513  SlogP: 1.6072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118475  Sterimol/B1: 2.3811  Sterimol/B2: 3.97754  Sterimol/B3: 5.81013
  Sterimol/B4: 7.33885  Sterimol/L: 18.4018 
 
 Surface and Volume Properties
  Accessible surface: 680.732  Positive charged surface: 356.202  Negative charged surface: 324.529  Volume: 370.375
  Hydrophobic surface: 378.953  Hydrophilic surface: 301.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01425654
ENAMINE-ZINC03410894