MMsINC Database Search


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MMsINC code: MMs00884868

Type: Neutral
Formula: C₁₈H₂₀N₂OS

SMILES:

S(Cc1[nH]c2c(n1)cccc2)CCCOc1ccccc1C

InChI:

InChI=1/C18H20N2OS/c1-14-7-2-5-10-17(14)21-11-6-12-22-13-18-19-15-8-3-4-9-16(15)20-18/h2-5,7-10H,6,11-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.663 kcal/mol

Physical Properties
Molecular Weight: 312.437 g/mol	logS: -4.8088	SlogP: 4.84002	Reactive groups: 0

Topological Properties
Globularity: 0.0273942	Sterimol/B1: 2.01829	Sterimol/B2: 3.77841	Sterimol/B3: 4.13071
Sterimol/B4: 6.75093	Sterimol/L: 20.6712

Surface and Volume Properties
Accessible surface: 619.315	Positive charged surface: 386.864	Negative charged surface: 232.451	Volume: 312.375
Hydrophobic surface: 533.867	Hydrophilic surface: 85.448

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.