MMsINC Database Search


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MMsINC code: MMs02256036

Type: Ionized
Formula: C₁₁H₁₉N₄S+

SMILES:

S=C(Nc1ccccc1)NCCNCC[NH3+]

InChI:

InChI=1/C11H18N4S/c12-6-7-13-8-9-14-11(16)15-10-4-2-1-3-5-10/h1-5,13H,6-9,12H2,(H2,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8766 kcal/mol

Physical Properties
Molecular Weight: 239.367 g/mol	logS: -2.07874	SlogP: -0.1955	Reactive groups: 0

Topological Properties
Globularity: 0.0155727	Sterimol/B1: 2.3039	Sterimol/B2: 3.47721	Sterimol/B3: 3.589
Sterimol/B4: 4.79338	Sterimol/L: 18.5546

Surface and Volume Properties
Accessible surface: 518.442	Positive charged surface: 370.457	Negative charged surface: 147.985	Volume: 249.125
Hydrophobic surface: 326.502	Hydrophilic surface: 191.94

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02256034
NCID-ZINC01603337