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ENAMINE-ZINC03410892

 MMsINC code: MMs01425651
Type: Ionized
Formula: C18H22N3O5S2-
SMILES:   S(=O)(=O)(NC(C)C)c1cc(ccc1)C(=O)NC(C)c1ccc(S(=O)([O-])=[NH])
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,(H3,19,20,22,23,24)/p-1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.522 g/mol  logS: -4.36952  SlogP: 1.9314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662726  Sterimol/B1: 3.45037  Sterimol/B2: 3.80512  Sterimol/B3: 4.53867
  Sterimol/B4: 5.79387  Sterimol/L: 20.2879 
 
 Surface and Volume Properties
  Accessible surface: 681.32  Positive charged surface: 340.934  Negative charged surface: 340.385  Volume: 373.625
  Hydrophobic surface: 404.069  Hydrophilic surface: 277.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs01425650
ENAMINE-ZINC03410892