MMsINC Database Search


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MMsINC code: MMs01260273

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

S(CC(=O)Nc1cccc(C)c1C)c1cc(ccc1C)C

InChI:

InChI=1/C18H21NOS/c1-12-8-9-14(3)17(10-12)21-11-18(20)19-16-7-5-6-13(2)15(16)4/h5-10H,11H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0134 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -5.67149	SlogP: 4.65108	Reactive groups: 0

Topological Properties
Globularity: 0.0184936	Sterimol/B1: 1.969	Sterimol/B2: 2.55856	Sterimol/B3: 3.54649
Sterimol/B4: 7.66387	Sterimol/L: 17.287

Surface and Volume Properties
Accessible surface: 579.094	Positive charged surface: 346.422	Negative charged surface: 232.672	Volume: 304.375
Hydrophobic surface: 521.465	Hydrophilic surface: 57.629

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.