MMsINC Database Search


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MMsINC code: MMs01355724

Type: Neutral
Formula: C₂₂H₂₇N₃O₄S₂

SMILES:

S\1CC(N(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2)/C/1=N/c1cc(ccc1OC)C)(
C)C

InChI:

InChI=1/C22H27N3O4S2/c1-15-10-11-19(29-6)18(12-15)23-21-25(22(2,3)14-30-21)20(26)16-8-7-9-17(13-16)31(27,28)24(4)5/h7-13H,14H2,1-6H3/b23-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=242.961 kcal/mol

Physical Properties
Molecular Weight: 461.607 g/mol	logS: -6.01992	SlogP: 3.90922	Reactive groups: 0

Topological Properties
Globularity: 0.126547	Sterimol/B1: 2.20178	Sterimol/B2: 5.35917	Sterimol/B3: 5.87648
Sterimol/B4: 7.78634	Sterimol/L: 17.7588

Surface and Volume Properties
Accessible surface: 716.909	Positive charged surface: 471.716	Negative charged surface: 245.193	Volume: 417.125
Hydrophobic surface: 561.337	Hydrophilic surface: 155.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.