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MMsINC code: MMs02602264

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(CC(=O)Nc1cc(ccc1)C)CC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H22N2O4S/c1-3-26-20(25)15-7-9-16(10-8-15)21-18(23)12-27-13-19(24)22-17-6-4-5-14(2)11-17/h4-11H,3,12-13H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.17 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -5.75814	SlogP: 3.48212	Reactive groups: 0

Topological Properties
Globularity: 0.0143988	Sterimol/B1: 2.61427	Sterimol/B2: 3.87902	Sterimol/B3: 3.9738
Sterimol/B4: 4.27139	Sterimol/L: 25.4297

Surface and Volume Properties
Accessible surface: 710.907	Positive charged surface: 449.363	Negative charged surface: 261.544	Volume: 365.125
Hydrophobic surface: 530.734	Hydrophilic surface: 180.173

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.