MMsINC Database Search


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MMsINC code: MMs01700232

Type: Neutral
Formula: C₁₇H₂₁N₂S+

SMILES:

s1cccc1/C(=[NH+]\C1CC1)/Nc1ccccc1C(C)C

InChI:

InChI=1/C17H20N2S/c1-12(2)14-6-3-4-7-15(14)19-17(18-13-9-10-13)16-8-5-11-20-16/h3-8,11-13H,9-10H2,1-2H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9412 kcal/mol

Physical Properties
Molecular Weight: 285.435 g/mol	logS: -4.97521	SlogP: 2.9732	Reactive groups: 0

Topological Properties
Globularity: 0.209534	Sterimol/B1: 2.94342	Sterimol/B2: 3.36418	Sterimol/B3: 4.24932
Sterimol/B4: 8.55744	Sterimol/L: 11.3939

Surface and Volume Properties
Accessible surface: 536.46	Positive charged surface: 326.146	Negative charged surface: 210.315	Volume: 298.25
Hydrophobic surface: 450.882	Hydrophilic surface: 85.578

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules

MMs01700233
ENAMINE-ZINC06820907