MMsINC Database Search


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MMsINC code: MMs01521220

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S(Cc1ccccc1C)CC(=O)N1CC(=O)Nc2c1cccc2

InChI:

InChI=1/C18H18N2O2S/c1-13-6-2-3-7-14(13)11-23-12-18(22)20-10-17(21)19-15-8-4-5-9-16(15)20/h2-9H,10-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.545 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -5.06561	SlogP: 3.47992	Reactive groups: 0

Topological Properties
Globularity: 0.068854	Sterimol/B1: 2.19714	Sterimol/B2: 4.56657	Sterimol/B3: 5.85365
Sterimol/B4: 6.40037	Sterimol/L: 17.3832

Surface and Volume Properties
Accessible surface: 573.133	Positive charged surface: 332.459	Negative charged surface: 240.674	Volume: 308.875
Hydrophobic surface: 442.254	Hydrophilic surface: 130.879

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.