MMsINC Database Search


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MMsINC code: MMs01446928

Type: Tautomer
Formula: C₁₇H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)CN(C)C2CCCCC2)cc1

InChI:

InChI=1/C17H27N3O3S/c1-19(2)24(22,23)16-11-9-14(10-12-16)18-17(21)13-20(3)15-7-5-4-6-8-15/h9-12,15H,4-8,13H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4738 kcal/mol

Physical Properties
Molecular Weight: 353.487 g/mol	logS: -2.86956	SlogP: 2.1399	Reactive groups: 0

Topological Properties
Globularity: 0.0384862	Sterimol/B1: 1.99578	Sterimol/B2: 3.74762	Sterimol/B3: 4.50798
Sterimol/B4: 5.02409	Sterimol/L: 19.5349

Surface and Volume Properties
Accessible surface: 614.246	Positive charged surface: 457.178	Negative charged surface: 157.068	Volume: 338.5
Hydrophobic surface: 519.625	Hydrophilic surface: 94.621

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01446927
ENAMINE-ZINC03445257