MMsINC Database Search


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MMsINC code: MMs00211417

Type: Ionized
Formula: C₁₉H₂₁N₄O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2)c1ccccc1[N+](=O)
[O-]

InChI:

InChI=1/C19H20N4O4S/c24-23(25)18-7-3-4-8-19(18)28(26,27)22-11-9-21(10-12-22)14-15-13-20-17-6-2-1-5-16(15)17/h1-8,13,20H,9-12,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0192 kcal/mol

Physical Properties
Molecular Weight: 401.467 g/mol	logS: -4.16881	SlogP: 1.4319	Reactive groups: 0

Topological Properties
Globularity: 0.153871	Sterimol/B1: 2.8015	Sterimol/B2: 2.9348	Sterimol/B3: 5.63814
Sterimol/B4: 6.95619	Sterimol/L: 15.4467

Surface and Volume Properties
Accessible surface: 618.426	Positive charged surface: 342.33	Negative charged surface: 272.291	Volume: 356.875
Hydrophobic surface: 438.764	Hydrophilic surface: 179.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00211416
ASINEX-ZINC00896718