MMsINC Database Search


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MMsINC code: MMs00053102

Type: Neutral
Formula: C₁₈H₂₂N₂OS

SMILES:

S(CC(=O)Nc1ccc(cc1)CCCC)c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2161 kcal/mol

Physical Properties
Molecular Weight: 314.453 g/mol	logS: -6.14317	SlogP: 4.34217	Reactive groups: 0

Topological Properties
Globularity: 0.022848	Sterimol/B1: 2.32539	Sterimol/B2: 3.92971	Sterimol/B3: 4.15701
Sterimol/B4: 4.72524	Sterimol/L: 21.9664

Surface and Volume Properties
Accessible surface: 620.985	Positive charged surface: 396.79	Negative charged surface: 224.194	Volume: 320.25
Hydrophobic surface: 457.414	Hydrophilic surface: 163.571

Pharmacophoric Properties
Hydrogen bond donors: 2	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.