MMsINC Database Search


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MMsINC code: MMs02521433

Type: Ionized
Formula: C₁₈H₂₁N₄OS+

SMILES:

S=C1Nc2ncccc2C(=O)N1CCC[NH+](Cc1ccccc1)C

InChI:

InChI=1/C18H20N4OS/c1-21(13-14-7-3-2-4-8-14)11-6-12-22-17(23)15-9-5-10-19-16(15)20-18(22)24/h2-5,7-10H,6,11-13H2,1H3,(H,19,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9212 kcal/mol

Physical Properties
Molecular Weight: 341.459 g/mol	logS: -3.96316	SlogP: 1.6056	Reactive groups: 0

Topological Properties
Globularity: 0.0490353	Sterimol/B1: 2.07728	Sterimol/B2: 4.42204	Sterimol/B3: 4.79082
Sterimol/B4: 6.25888	Sterimol/L: 18.6124

Surface and Volume Properties
Accessible surface: 613.386	Positive charged surface: 393.178	Negative charged surface: 220.208	Volume: 336.125
Hydrophobic surface: 436.699	Hydrophilic surface: 176.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02521432
NIH-ZINC00424570