MMsINC Database Search


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MMsINC code: MMs00788104

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

s1cccc1CC(=O)Nc1ccccc1C(=O)NC(C)C

InChI:

InChI=1/C16H18N2O2S/c1-11(2)17-16(20)13-7-3-4-8-14(13)18-15(19)10-12-6-5-9-21-12/h3-9,11H,10H2,1-2H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9557 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -4.02356	SlogP: 3.06747	Reactive groups: 0

Topological Properties
Globularity: 0.0631526	Sterimol/B1: 2.48167	Sterimol/B2: 2.64763	Sterimol/B3: 4.72218
Sterimol/B4: 7.60089	Sterimol/L: 16.5131

Surface and Volume Properties
Accessible surface: 567.962	Positive charged surface: 328.519	Negative charged surface: 239.443	Volume: 290.375
Hydrophobic surface: 468.765	Hydrophilic surface: 99.197

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