MMsINC Database Search


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MMsINC code: MMs03182584

Type: Neutral
Formula: C₁₈H₂₄N₂OS

SMILES:

S(CCOc1ccc(cc1)C(C)(C)C)c1nc(cc(n1)C)C

InChI:

InChI=1/C18H24N2OS/c1-13-12-14(2)20-17(19-13)22-11-10-21-16-8-6-15(7-9-16)18(3,4)5/h6-9,12H,10-11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6263 kcal/mol

Physical Properties
Molecular Weight: 316.469 g/mol	logS: -6.40196	SlogP: 4.56204	Reactive groups: 0

Topological Properties
Globularity: 0.0193163	Sterimol/B1: 1.969	Sterimol/B2: 3.62316	Sterimol/B3: 3.62542
Sterimol/B4: 6.96232	Sterimol/L: 19.4931

Surface and Volume Properties
Accessible surface: 620.769	Positive charged surface: 403.655	Negative charged surface: 217.115	Volume: 327.875
Hydrophobic surface: 505.153	Hydrophilic surface: 115.616

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.