MMsINC Database Search


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MMsINC code: MMs00596786

Type: Neutral
Formula: C₁₆H₂₂N₂S

SMILES:

S=C(NC1CCCCC1)N1CCc2c(C1)cccc2

InChI:

InChI=1/C16H22N2S/c19-16(17-15-8-2-1-3-9-15)18-11-10-13-6-4-5-7-14(13)12-18/h4-7,15H,1-3,8-12H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5013 kcal/mol

Physical Properties
Molecular Weight: 274.432 g/mol	logS: -4.37483	SlogP: 3.51827	Reactive groups: 0

Topological Properties
Globularity: 0.08815	Sterimol/B1: 2.92635	Sterimol/B2: 3.57432	Sterimol/B3: 4.5694
Sterimol/B4: 5.95715	Sterimol/L: 15.4319

Surface and Volume Properties
Accessible surface: 515.176	Positive charged surface: 351.289	Negative charged surface: 163.888	Volume: 280.625
Hydrophobic surface: 455.899	Hydrophilic surface: 59.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.