MMsINC Database Search


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MMsINC code: MMs00077893

Type: Ionized
Formula: C₁₆H₂₀N₃OS+

SMILES:

s1cccc1C(=O)Nc1ccc(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C16H19N3OS/c1-18-8-10-19(11-9-18)14-6-4-13(5-7-14)17-16(20)15-3-2-12-21-15/h2-7,12H,8-11H2,1H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4985 kcal/mol

Physical Properties
Molecular Weight: 302.422 g/mol	logS: -3.11129	SlogP: 1.3351	Reactive groups: 0

Topological Properties
Globularity: 0.0255899	Sterimol/B1: 2.42193	Sterimol/B2: 3.36136	Sterimol/B3: 4.05458
Sterimol/B4: 4.44178	Sterimol/L: 18.933

Surface and Volume Properties
Accessible surface: 554.507	Positive charged surface: 370.51	Negative charged surface: 183.997	Volume: 300.75
Hydrophobic surface: 458.237	Hydrophilic surface: 96.27

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

MMs00077892
ASINEX-ZINC00118826