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MMsINC code: MMs01361666

Type: Tautomer
Formula: C₂₂H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)N1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C22H27N3O3S/c1-23(2)29(27,28)21-12-10-20(11-13-21)22(26)25-17-15-24(16-18-25)14-6-9-19-7-4-3-5-8-19/h3-13H,14-18H2,1-2H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.549 kcal/mol

Physical Properties
Molecular Weight: 413.542 g/mol	logS: -3.65903	SlogP: 2.4081	Reactive groups: 0

Topological Properties
Globularity: 0.0583184	Sterimol/B1: 2.03202	Sterimol/B2: 3.41951	Sterimol/B3: 5.57628
Sterimol/B4: 8.568	Sterimol/L: 19.1524

Surface and Volume Properties
Accessible surface: 711.763	Positive charged surface: 469.385	Negative charged surface: 242.379	Volume: 398.875
Hydrophobic surface: 604.714	Hydrophilic surface: 107.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01361665
ENAMINE-ZINC03306889