MMsINC Database Search


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MMsINC code: MMs02614050

Type: Ionized
Formula: C₁₅H₂₁N₄OS+

SMILES:

s1cccc1-c1cnc(nc1)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C15H20N4OS/c1-3-14(21-10-1)13-11-17-15(18-12-13)16-4-2-5-19-6-8-20-9-7-19/h1,3,10-12H,2,4-9H2,(H,16,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5989 kcal/mol

Physical Properties
Molecular Weight: 305.426 g/mol	logS: -3.10162	SlogP: 0.9222	Reactive groups: 0

Topological Properties
Globularity: 0.023609	Sterimol/B1: 2.66656	Sterimol/B2: 2.9047	Sterimol/B3: 3.69701
Sterimol/B4: 4.67101	Sterimol/L: 19.8345

Surface and Volume Properties
Accessible surface: 577.489	Positive charged surface: 434.686	Negative charged surface: 142.803	Volume: 298.625
Hydrophobic surface: 480.174	Hydrophilic surface: 97.315

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

search links for this molecule:

Parent related molecule:

MMs02614049
PEAKDALE-ZINC01736352