MMsINC Database Search


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MMsINC code: MMs02555429

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

S(CC(=O)Nc1cc(C)c(cc1)C)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H22N2O2S/c1-13-4-7-16(8-5-13)20-18(22)11-24-12-19(23)21-17-9-6-14(2)15(3)10-17/h4-10H,11-12H2,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.692 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -5.99704	SlogP: 3.92226	Reactive groups: 0

Topological Properties
Globularity: 0.0177406	Sterimol/B1: 2.80072	Sterimol/B2: 3.07959	Sterimol/B3: 3.39573
Sterimol/B4: 5.19748	Sterimol/L: 21.5223

Surface and Volume Properties
Accessible surface: 645.567	Positive charged surface: 401.124	Negative charged surface: 244.442	Volume: 336
Hydrophobic surface: 527.304	Hydrophilic surface: 118.263

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.