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ENAMINE-ZINC03410894

 MMsINC code: MMs01425654
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5663 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: 0.11332  Sterimol/B1: 2.31471  Sterimol/B2: 3.67363  Sterimol/B3: 6.6284
  Sterimol/B4: 7.14464  Sterimol/L: 17.5752 
 
 Surface and Volume Properties
  Accessible surface: 680.324  Positive charged surface: 341.704  Negative charged surface: 338.62  Volume: 373.125
  Hydrophobic surface: 404.993  Hydrophilic surface: 275.331
 
 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:


MMs01425653
ENAMINE-ZINC03410894