MMsINC Database Search


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MMsINC code: MMs00366047

Type: Ionized
Formula: C₂₀H₂₆N₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C(CCc1ccccc1)C)c1ccc([N+](=O)[O-])cc
1

InChI:

InChI=1/C20H25N3O4S/c1-17(7-8-18-5-3-2-4-6-18)21-13-15-22(16-14-21)28(26,27)20-11-9-19(10-12-20)23(24)25/h2-6,9-12,17H,7-8,13-16H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4322 kcal/mol

Physical Properties
Molecular Weight: 404.511 g/mol	logS: -4.46936	SlogP: 1.50527	Reactive groups: 0

Topological Properties
Globularity: 0.101893	Sterimol/B1: 2.26244	Sterimol/B2: 4.02379	Sterimol/B3: 4.02718
Sterimol/B4: 9.84584	Sterimol/L: 16.8477

Surface and Volume Properties
Accessible surface: 662.094	Positive charged surface: 364.652	Negative charged surface: 297.442	Volume: 382
Hydrophobic surface: 488.339	Hydrophilic surface: 173.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00366046
ASINEX-ZINC04724975