MMsINC Database Search


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MMsINC code: MMs02271554

Type: Ionized
Formula: C₂₀H₂₅N₂OS+

SMILES:

S1c2c(cccc2C)C(NC(=O)C[NH+](CC)CC)c2c1cccc2

InChI:

InChI=1/C20H24N2OS/c1-4-22(5-2)13-18(23)21-19-15-10-6-7-12-17(15)24-20-14(3)9-8-11-16(19)20/h6-12,19H,4-5,13H2,1-3H3,(H,21,23)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8073 kcal/mol

Physical Properties
Molecular Weight: 341.499 g/mol	logS: -4.59135	SlogP: 2.68542	Reactive groups: 0

Topological Properties
Globularity: 0.129534	Sterimol/B1: 2.83655	Sterimol/B2: 5.07202	Sterimol/B3: 5.35969
Sterimol/B4: 6.88958	Sterimol/L: 14.8377

Surface and Volume Properties
Accessible surface: 625.04	Positive charged surface: 398.839	Negative charged surface: 226.201	Volume: 352.25
Hydrophobic surface: 520.177	Hydrophilic surface: 104.863

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

MMs02271553
NCID-ZINC01624559