MMsINC Database Search


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MMsINC code: MMs02131165

Type: Neutral
Formula: C₁₇H₁₈N₂OS

SMILES:

S=C(Nc1ccc(cc1)C(C)C)NC(=O)c1ccccc1

InChI:

InChI=1/C17H18N2OS/c1-12(2)13-8-10-15(11-9-13)18-17(21)19-16(20)14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.686 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -6.32272	SlogP: 3.9368	Reactive groups: 0

Topological Properties
Globularity: 0.0254326	Sterimol/B1: 2.48971	Sterimol/B2: 3.15654	Sterimol/B3: 4.11167
Sterimol/B4: 4.68251	Sterimol/L: 18.6675

Surface and Volume Properties
Accessible surface: 560.323	Positive charged surface: 317.042	Negative charged surface: 243.28	Volume: 293.375
Hydrophobic surface: 410.999	Hydrophilic surface: 149.324

Pharmacophoric Properties
Hydrogen bond donors: 2	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.