MMsINC Database Search


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MMsINC code: MMs00169049

Type: Ionized
Formula: C₂₀H₂₆N₃O₄S+

SMILES:

S(=O)(=O)(N(C)c1cc(NC(=O)c2ccc(cc2)C[NH+]2CCOCC2)ccc1)C

InChI:

InChI=1/C20H25N3O4S/c1-22(28(2,25)26)19-5-3-4-18(14-19)21-20(24)17-8-6-16(7-9-17)15-23-10-12-27-13-11-23/h3-9,14H,10-13,15H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.311 kcal/mol

Physical Properties
Molecular Weight: 404.511 g/mol	logS: -3.40697	SlogP: 1.0162	Reactive groups: 0

Topological Properties
Globularity: 0.0506648	Sterimol/B1: 2.44663	Sterimol/B2: 3.45209	Sterimol/B3: 5.60983
Sterimol/B4: 6.63671	Sterimol/L: 19.9218

Surface and Volume Properties
Accessible surface: 682.104	Positive charged surface: 464.134	Negative charged surface: 217.971	Volume: 383.25
Hydrophobic surface: 542.13	Hydrophilic surface: 139.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00169048
ASINEX-ZINC00798625