MMsINC Database Search


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MMsINC code: MMs00898629

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC(CC)C)c1cccc(C)c1C)c1ccccc1

InChI:

InChI=1/C20H26N2O3S/c1-5-16(3)21-20(23)14-22(19-13-9-10-15(2)17(19)4)26(24,25)18-11-7-6-8-12-18/h6-13,16H,5,14H2,1-4H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5504 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.78545	SlogP: 3.41344	Reactive groups: 0

Topological Properties
Globularity: 0.202163	Sterimol/B1: 3.59993	Sterimol/B2: 3.88931	Sterimol/B3: 5.93281
Sterimol/B4: 7.42601	Sterimol/L: 15.2542

Surface and Volume Properties
Accessible surface: 606.365	Positive charged surface: 371.457	Negative charged surface: 234.908	Volume: 364.5
Hydrophobic surface: 502.655	Hydrophilic surface: 103.71

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.