MMsINC Database Search


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MMsINC code: MMs00126978

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

S(CC(=O)NC(C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H19NOS/c1-13-8-10-16(11-9-13)20-12-17(19)18-14(2)15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7698 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -5.14788	SlogP: 4.06002	Reactive groups: 0

Topological Properties
Globularity: 0.0352831	Sterimol/B1: 3.25699	Sterimol/B2: 3.44881	Sterimol/B3: 3.66019
Sterimol/B4: 5.44227	Sterimol/L: 17.7535

Surface and Volume Properties
Accessible surface: 566.272	Positive charged surface: 316.195	Negative charged surface: 250.078	Volume: 289.125
Hydrophobic surface: 476.385	Hydrophilic surface: 89.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.