MMsINC Database Search


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MMsINC code: MMs01894004

Type: Neutral
Formula: C₁₆H₂₀N₂OS

SMILES:

S1CCN(CC1)CC(=O)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C16H20N2OS/c1-12-16(13-5-3-4-6-14(13)17(12)2)15(19)11-18-7-9-20-10-8-18/h3-6H,7-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8221 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -3.2257	SlogP: 3.07742	Reactive groups: 0

Topological Properties
Globularity: 0.046103	Sterimol/B1: 2.05016	Sterimol/B2: 2.98008	Sterimol/B3: 3.63514
Sterimol/B4: 8.5754	Sterimol/L: 14.5648

Surface and Volume Properties
Accessible surface: 519.666	Positive charged surface: 353.581	Negative charged surface: 160.55	Volume: 287
Hydrophobic surface: 451.562	Hydrophilic surface: 68.104

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: no related molecules available.