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MMsINC code: MMs00531861

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

s1c(ccc1C)C1NC(=O)N(C)C(C)=C1C(OCCOc1ccccc1)=O

InChI:

InChI=1/C20H22N2O4S/c1-13-9-10-16(27-13)18-17(14(2)22(3)20(24)21-18)19(23)26-12-11-25-15-7-5-4-6-8-15/h4-10,18H,11-12H2,1-3H3,(H,21,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.659 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -4.37635	SlogP: 3.74432	Reactive groups: 0

Topological Properties
Globularity: 0.0847209	Sterimol/B1: 2.25077	Sterimol/B2: 2.32605	Sterimol/B3: 5.28082
Sterimol/B4: 9.0979	Sterimol/L: 17.0216

Surface and Volume Properties
Accessible surface: 606.742	Positive charged surface: 378.024	Negative charged surface: 228.718	Volume: 359.125
Hydrophobic surface: 522.631	Hydrophilic surface: 84.111

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.