MMsINC Database Search


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MMsINC code: MMs03058875

Type: Ionized
Formula: C₁₆H₂₁N₂S+

SMILES:

s1cccc1C([NH+]1CCNCC1)c1ccc(cc1)C

InChI:

InChI=1/C16H20N2S/c1-13-4-6-14(7-5-13)16(15-3-2-12-19-15)18-10-8-17-9-11-18/h2-7,12,16-17H,8-11H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5178 kcal/mol

Physical Properties
Molecular Weight: 273.424 g/mol	logS: -3.19621	SlogP: 1.72952	Reactive groups: 0

Topological Properties
Globularity: 0.162543	Sterimol/B1: 3.46748	Sterimol/B2: 4.15507	Sterimol/B3: 4.63136
Sterimol/B4: 7.52501	Sterimol/L: 13.632

Surface and Volume Properties
Accessible surface: 520.803	Positive charged surface: 352.516	Negative charged surface: 168.288	Volume: 284.5
Hydrophobic surface: 479.813	Hydrophilic surface: 40.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs03058874
PUBCHEM-ZINC03726922