MMsINC Database Search


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MMsINC code: MMs00620998

Type: Neutral
Formula: C₂₀H₂₃NO₂S

SMILES:

S(C(C(=O)N1CC(OC(C1)C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H23NO2S/c1-15-13-21(14-16(2)23-15)20(22)19(17-9-5-3-6-10-17)24-18-11-7-4-8-12-18/h3-12,15-16,19H,13-14H2,1-2H3/t15-,16+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.906 kcal/mol

Physical Properties
Molecular Weight: 341.475 g/mol	logS: -5.18666	SlogP: 4.2513	Reactive groups: 0

Topological Properties
Globularity: 0.212766	Sterimol/B1: 3.21062	Sterimol/B2: 3.90393	Sterimol/B3: 5.79857
Sterimol/B4: 6.0031	Sterimol/L: 15.5341

Surface and Volume Properties
Accessible surface: 597.513	Positive charged surface: 369.664	Negative charged surface: 227.849	Volume: 338
Hydrophobic surface: 497.834	Hydrophilic surface: 99.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.