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MMsINC code: MMs00407313

Type: Ionized
Formula: C₁₄H₁₈NOS+

SMILES:

s1cc(cc1)C[NH2+]CCc1ccc(OC)cc1

InChI:

InChI=1/C14H17NOS/c1-16-14-4-2-12(3-5-14)6-8-15-10-13-7-9-17-11-13/h2-5,7,9,11,15H,6,8,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7709 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -2.63449	SlogP: 2.32917	Reactive groups: 0

Topological Properties
Globularity: 0.0342915	Sterimol/B1: 2.61567	Sterimol/B2: 3.46269	Sterimol/B3: 3.78356
Sterimol/B4: 4.54142	Sterimol/L: 17.8849

Surface and Volume Properties
Accessible surface: 519.689	Positive charged surface: 332.866	Negative charged surface: 186.824	Volume: 255.75
Hydrophobic surface: 478.112	Hydrophilic surface: 41.577

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00407312
ASINEX-ZINC04942910