MMsINC Database Search


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MMsINC code: MMs02945169

Type: Neutral
Formula: C₁₈H₂₀N₂OS

SMILES:

S(CC#CCOc1cc(ccc1C(C)C)C)c1ncccn1

InChI:

InChI=1/C18H20N2OS/c1-14(2)16-8-7-15(3)13-17(16)21-11-4-5-12-22-18-19-9-6-10-20-18/h6-10,13-14H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9557 kcal/mol

Physical Properties
Molecular Weight: 312.437 g/mol	logS: -6.34867	SlogP: 4.08293	Reactive groups: 0

Topological Properties
Globularity: 0.0225726	Sterimol/B1: 2.13698	Sterimol/B2: 3.62093	Sterimol/B3: 3.6277
Sterimol/B4: 8.65722	Sterimol/L: 18.9044

Surface and Volume Properties
Accessible surface: 625.164	Positive charged surface: 406.242	Negative charged surface: 218.923	Volume: 319
Hydrophobic surface: 469.176	Hydrophilic surface: 155.988

Pharmacophoric Properties
Hydrogen bond donors: 0	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.