MMsINC Database Search


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MMsINC code: MMs03876304

Type: Ionized
Formula: C₁₄H₂₂NS+

SMILES:

s1cccc1C([NH2+]C1CCCCC1)CC=C

InChI:

InChI=1/C14H21NS/c1-2-7-13(14-10-6-11-16-14)15-12-8-4-3-5-9-12/h2,6,10-13,15H,1,3-5,7-9H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8559 kcal/mol

Physical Properties
Molecular Weight: 236.403 g/mol	logS: -3.0704	SlogP: 3.3569	Reactive groups: 0

Topological Properties
Globularity: 0.150412	Sterimol/B1: 2.44218	Sterimol/B2: 3.53817	Sterimol/B3: 3.7123
Sterimol/B4: 9.44033	Sterimol/L: 11.2545

Surface and Volume Properties
Accessible surface: 480.743	Positive charged surface: 324.65	Negative charged surface: 156.093	Volume: 257.625
Hydrophobic surface: 434.335	Hydrophilic surface: 46.408

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03876303
PUBCHEM-ZINC06856224