MMsINC Database Search


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MMsINC code: MMs00499560

Type: Neutral
Formula: C₁₅H₂₂N₂OS

SMILES:

S=C(NCCc1ccccc1)N1CCCCC1CO

InChI:

InChI=1/C15H22N2OS/c18-12-14-8-4-5-11-17(14)15(19)16-10-9-13-6-2-1-3-7-13/h1-3,6-7,14,18H,4-5,8-12H2,(H,16,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=239.352 kcal/mol

Physical Properties
Molecular Weight: 278.42 g/mol	logS: -3.3329	SlogP: 1.95037	Reactive groups: 0

Topological Properties
Globularity: 0.0735588	Sterimol/B1: 3.54308	Sterimol/B2: 3.98963	Sterimol/B3: 4.83558
Sterimol/B4: 4.87093	Sterimol/L: 15.7107

Surface and Volume Properties
Accessible surface: 523.874	Positive charged surface: 365.095	Negative charged surface: 158.779	Volume: 278
Hydrophobic surface: 444.32	Hydrophilic surface: 79.554

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.