MMsINC Database Search


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MMsINC code: MMs03179247

Type: Neutral
Formula: C₁₇H₂₂N₂S

SMILES:

S(CCN1CCCCC1)c1nc2c(cc1C)cccc2

InChI:

InChI=1/C17H22N2S/c1-14-13-15-7-3-4-8-16(15)18-17(14)20-12-11-19-9-5-2-6-10-19/h3-4,7-8,13H,2,5-6,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9932 kcal/mol

Physical Properties
Molecular Weight: 286.443 g/mol	logS: -4.11859	SlogP: 4.12122	Reactive groups: 0

Topological Properties
Globularity: 0.03284	Sterimol/B1: 1.969	Sterimol/B2: 2.98022	Sterimol/B3: 3.4585
Sterimol/B4: 8.94302	Sterimol/L: 15.8026

Surface and Volume Properties
Accessible surface: 554.282	Positive charged surface: 383.81	Negative charged surface: 164.88	Volume: 296.5
Hydrophobic surface: 511.238	Hydrophilic surface: 43.044

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

MMs03179248
PUBCHEM-ZINC04858630