MMsINC Database Search


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MMsINC code: MMs00416695

Type: Ionized
Formula: C₁₇H₂₆N₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C)c1ccc(cc1)C(=O)NCC1OCCC1

InChI:

InChI=1/C17H25N3O4S/c1-19-8-10-20(11-9-19)25(22,23)16-6-4-14(5-7-16)17(21)18-13-15-3-2-12-24-15/h4-7,15H,2-3,8-13H2,1H3,(H,18,21)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2991 kcal/mol

Physical Properties
Molecular Weight: 368.478 g/mol	logS: -2.16193	SlogP: -0.8856	Reactive groups: 0

Topological Properties
Globularity: 0.101047	Sterimol/B1: 2.36651	Sterimol/B2: 2.80433	Sterimol/B3: 5.51872
Sterimol/B4: 8.0189	Sterimol/L: 16.8621

Surface and Volume Properties
Accessible surface: 611.425	Positive charged surface: 459.824	Negative charged surface: 151.601	Volume: 346.625
Hydrophobic surface: 447.812	Hydrophilic surface: 163.613

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

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Parent related molecule:

MMs00416694
ASINEX-ZINC04967817