MMsINC Database Search


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MMsINC code: MMs00591878

Type: Ionized
Formula: C₁₈H₂₂N₃OS+

SMILES:

S\1c2c(N/C/1=C(\C(=O)C[NH+](C)C1CCCCC1)/C#N)cccc2

InChI:

InChI=1/C18H21N3OS/c1-21(13-7-3-2-4-8-13)12-16(22)14(11-19)18-20-15-9-5-6-10-17(15)23-18/h5-6,9-10,13,20H,2-4,7-8,12H2,1H3/p+1/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6587 kcal/mol

Physical Properties
Molecular Weight: 328.46 g/mol	logS: -4.44615	SlogP: 2.35588	Reactive groups: 1

Topological Properties
Globularity: 0.0314429	Sterimol/B1: 2.08639	Sterimol/B2: 2.54138	Sterimol/B3: 3.93767
Sterimol/B4: 7.96646	Sterimol/L: 17.9601

Surface and Volume Properties
Accessible surface: 585.484	Positive charged surface: 386.684	Negative charged surface: 198.8	Volume: 328.25
Hydrophobic surface: 421.272	Hydrophilic surface: 164.212

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:

MMs00591877
CHEMBRIDGE-ZINC00147998