MMsINC Database Search


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MMsINC code: MMs00179933

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CC(=O)NC(C)C)cccc2

InChI:

InChI=1/C18H18N2O2S/c1-12(2)19-17(21)11-20-10-14(13-6-3-4-7-15(13)20)18(22)16-8-5-9-23-16/h3-10,12H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3809 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.27526	SlogP: 3.7248	Reactive groups: 0

Topological Properties
Globularity: 0.0577146	Sterimol/B1: 2.29137	Sterimol/B2: 3.88872	Sterimol/B3: 4.55036
Sterimol/B4: 9.04678	Sterimol/L: 15.5658

Surface and Volume Properties
Accessible surface: 583.736	Positive charged surface: 315.995	Negative charged surface: 262.078	Volume: 314
Hydrophobic surface: 466.487	Hydrophilic surface: 117.249

Pharmacophoric Properties
Hydrogen bond donors: 1	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.