MMsINC Database Search


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MMsINC code: MMs00884870

Type: Neutral
Formula: C₁₈H₂₀N₂OS

SMILES:

S(Cc1[nH]c2c(n1)cccc2)CCCOc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4121 kcal/mol

Physical Properties
Molecular Weight: 312.437 g/mol	logS: -5.12225	SlogP: 4.84002	Reactive groups: 0

Topological Properties
Globularity: 0.0241143	Sterimol/B1: 3.06361	Sterimol/B2: 3.9172	Sterimol/B3: 3.96363
Sterimol/B4: 4.65869	Sterimol/L: 21.7844

Surface and Volume Properties
Accessible surface: 625.244	Positive charged surface: 388.696	Negative charged surface: 236.548	Volume: 312.5
Hydrophobic surface: 535.371	Hydrophilic surface: 89.873

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.