MMsINC Database Search


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MMsINC code: MMs00080340

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

s1c(C)c(C)c(C(=O)N(CC)CC)c1NC(=O)c1ccccc1

InChI:

InChI=1/C18H22N2O2S/c1-5-20(6-2)18(22)15-12(3)13(4)23-17(15)19-16(21)14-10-8-7-9-11-14/h7-11H,5-6H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2516 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -4.4883	SlogP: 4.09924	Reactive groups: 0

Topological Properties
Globularity: 0.0915133	Sterimol/B1: 2.53833	Sterimol/B2: 3.34103	Sterimol/B3: 5.03478
Sterimol/B4: 9.8004	Sterimol/L: 14.4144

Surface and Volume Properties
Accessible surface: 565.641	Positive charged surface: 329.096	Negative charged surface: 236.545	Volume: 326.875
Hydrophobic surface: 480.213	Hydrophilic surface: 85.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.