MMsINC Database Search


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MMsINC code: MMs00654108

Type: Neutral
Formula: C₁₆H₁₉NOS

SMILES:

s1cc(cc1C)C(=O)NC(C)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H19NOS/c1-10-5-6-14(7-11(10)2)13(4)17-16(18)15-8-12(3)19-9-15/h5-9,13H,1-4H3,(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5183 kcal/mol

Physical Properties
Molecular Weight: 273.4 g/mol	logS: -4.5411	SlogP: 4.25986	Reactive groups: 0

Topological Properties
Globularity: 0.0697114	Sterimol/B1: 2.6463	Sterimol/B2: 3.91093	Sterimol/B3: 4.09105
Sterimol/B4: 5.97634	Sterimol/L: 16.45

Surface and Volume Properties
Accessible surface: 537.634	Positive charged surface: 283.216	Negative charged surface: 254.418	Volume: 279.5
Hydrophobic surface: 483.508	Hydrophilic surface: 54.126

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.