MMsINC Database Search


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MMsINC code: MMs01717245

Type: Neutral
Formula: C₁₉H₂₂N₂O₂S

SMILES:

S(C(C(=O)Nc1ccc(NC(=O)C)cc1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H22N2O2S/c1-12-5-10-18(11-13(12)2)24-14(3)19(23)21-17-8-6-16(7-9-17)20-15(4)22/h5-11,14H,1-4H3,(H,20,22)(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6051 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -5.88721	SlogP: 4.38114	Reactive groups: 0

Topological Properties
Globularity: 0.0314165	Sterimol/B1: 3.33563	Sterimol/B2: 3.64408	Sterimol/B3: 4.1391
Sterimol/B4: 4.85083	Sterimol/L: 20.7891

Surface and Volume Properties
Accessible surface: 635.302	Positive charged surface: 373.039	Negative charged surface: 262.263	Volume: 337.75
Hydrophobic surface: 496.786	Hydrophilic surface: 138.516

Pharmacophoric Properties
Hydrogen bond donors: 2	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.