MMsINC Database Search


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MMsINC code: MMs01230657

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3951 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -5.90707	SlogP: 4.5408	Reactive groups: 0

Topological Properties
Globularity: 0.0236927	Sterimol/B1: 2.50136	Sterimol/B2: 3.29192	Sterimol/B3: 4.25949
Sterimol/B4: 4.5026	Sterimol/L: 18.9447

Surface and Volume Properties
Accessible surface: 563.981	Positive charged surface: 329.038	Negative charged surface: 234.943	Volume: 290.375
Hydrophobic surface: 447.172	Hydrophilic surface: 116.809

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