MMsINC Database Search


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MMsINC code: MMs02295915

Type: Neutral
Formula: C₁₄H₁₆NS+

SMILES:

s1cccc1C1[NH+](CCc2c1cccc2)C

InChI:

InChI=1/C14H15NS/c1-15-9-8-11-5-2-3-6-12(11)14(15)13-7-4-10-16-13/h2-7,10,14H,8-9H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.594 kcal/mol

Physical Properties
Molecular Weight: 230.355 g/mol	logS: -2.99038	SlogP: 2.00377	Reactive groups: 0

Topological Properties
Globularity: 0.168348	Sterimol/B1: 2.45958	Sterimol/B2: 2.71726	Sterimol/B3: 4.4332
Sterimol/B4: 7.69576	Sterimol/L: 11.6866

Surface and Volume Properties
Accessible surface: 436.185	Positive charged surface: 281.479	Negative charged surface: 154.706	Volume: 236.875
Hydrophobic surface: 407.017	Hydrophilic surface: 29.168

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

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Ions/Tautomers related molecules

MMs02295916
NCID-ZINC01657844