MMsINC Database Search


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MMsINC code: MMs00257797

Type: Ionized
Formula: C₁₆H₂₂N₃O₂S₂+

SMILES:

s1c2c(nc1SCC(=O)NCCC[NH+]1CCOCC1)cccc2

InChI:

InChI=1/C16H21N3O2S2/c20-15(17-6-3-7-19-8-10-21-11-9-19)12-22-16-18-13-4-1-2-5-14(13)23-16/h1-2,4-5H,3,6-12H2,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.333 kcal/mol

Physical Properties
Molecular Weight: 352.503 g/mol	logS: -4.23245	SlogP: 0.8098	Reactive groups: 0

Topological Properties
Globularity: 0.031735	Sterimol/B1: 3.32745	Sterimol/B2: 3.87748	Sterimol/B3: 4.09082
Sterimol/B4: 4.73996	Sterimol/L: 20.3146

Surface and Volume Properties
Accessible surface: 634.578	Positive charged surface: 432.512	Negative charged surface: 202.067	Volume: 331.625
Hydrophobic surface: 490.456	Hydrophilic surface: 144.122

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:

MMs00257796
ASINEX-ZINC01799243