MMsINC Database Search


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MMsINC code: MMs02054861

Type: Neutral
Formula: C₁₆H₁₆N₂O₂S

SMILES:

s1cccc1C(=O)NC1CC(=O)N(C1)c1ccc(cc1)C

InChI:

InChI=1/C16H16N2O2S/c1-11-4-6-13(7-5-11)18-10-12(9-15(18)19)17-16(20)14-3-2-8-21-14/h2-8,12H,9-10H2,1H3,(H,17,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5411 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -3.7328	SlogP: 2.59182	Reactive groups: 0

Topological Properties
Globularity: 0.0268745	Sterimol/B1: 3.04028	Sterimol/B2: 3.15657	Sterimol/B3: 3.33656
Sterimol/B4: 5.39815	Sterimol/L: 18.274

Surface and Volume Properties
Accessible surface: 543.215	Positive charged surface: 287.868	Negative charged surface: 255.346	Volume: 282
Hydrophobic surface: 465.759	Hydrophilic surface: 77.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.