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MMsINC code: MMs01346767

Type: Tautomer
Formula: C₁₉H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NCC(N(C)C)c1ccccc1

InChI:

InChI=1/C19H25N3O3S/c1-21(2)18(15-9-6-5-7-10-15)14-20-19(23)16-11-8-12-17(13-16)26(24,25)22(3)4/h5-13,18H,14H2,1-4H3,(H,20,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.318 kcal/mol

Physical Properties
Molecular Weight: 375.493 g/mol	logS: -3.11036	SlogP: 2.0651	Reactive groups: 0

Topological Properties
Globularity: 0.0762795	Sterimol/B1: 2.56641	Sterimol/B2: 4.38987	Sterimol/B3: 5.1941
Sterimol/B4: 5.93482	Sterimol/L: 18.5391

Surface and Volume Properties
Accessible surface: 641.249	Positive charged surface: 422.539	Negative charged surface: 218.71	Volume: 358.875
Hydrophobic surface: 546.328	Hydrophilic surface: 94.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01346766
ENAMINE-ZINC03278712