MMsINC Database Search


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MMsINC code: MMs00103743

Type: Ionized
Formula: C₁₄H₂₂N₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C(CC)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H21N3O4S/c1-3-12(2)15-8-10-16(11-9-15)22(20,21)14-6-4-13(5-7-14)17(18)19/h4-7,12H,3,8-11H2,1-2H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4757 kcal/mol

Physical Properties
Molecular Weight: 328.413 g/mol	logS: -2.9672	SlogP: 0.2825	Reactive groups: 0

Topological Properties
Globularity: 0.126813	Sterimol/B1: 2.39544	Sterimol/B2: 3.40224	Sterimol/B3: 4.20675
Sterimol/B4: 7.86622	Sterimol/L: 15.2013

Surface and Volume Properties
Accessible surface: 541.199	Positive charged surface: 311.967	Negative charged surface: 229.232	Volume: 302.125
Hydrophobic surface: 346.559	Hydrophilic surface: 194.64

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:

MMs00103742
ASINEX-ZINC00268113