MMsINC Database Search


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MMsINC code: MMs03036604

Type: Neutral
Formula: C₁₈H₂₂N₂OS

SMILES:

S(CC(=O)N1CCCCC1CC)c1c2ncccc2ccc1

InChI:

InChI=1/C18H22N2OS/c1-2-15-9-3-4-12-20(15)17(21)13-22-16-10-5-7-14-8-6-11-19-18(14)16/h5-8,10-11,15H,2-4,9,12-13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.109 kcal/mol

Physical Properties
Molecular Weight: 314.453 g/mol	logS: -4.34453	SlogP: 4.118	Reactive groups: 0

Topological Properties
Globularity: 0.0243828	Sterimol/B1: 2.53343	Sterimol/B2: 2.65557	Sterimol/B3: 3.37964
Sterimol/B4: 7.49865	Sterimol/L: 16.1931

Surface and Volume Properties
Accessible surface: 571.057	Positive charged surface: 384.312	Negative charged surface: 181.215	Volume: 312.375
Hydrophobic surface: 484.163	Hydrophilic surface: 86.894

Pharmacophoric Properties
Hydrogen bond donors: 0	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.