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MMsINC code: MMs03316525

Type: Neutral
Formula: C₂₀H₁₉NO₄S

SMILES:

s1c(nc(C)c1C(O)=O)-c1cc(OC)c(OCc2ccc(cc2)C)cc1

InChI:

InChI=1/C20H19NO4S/c1-12-4-6-14(7-5-12)11-25-16-9-8-15(10-17(16)24-3)19-21-13(2)18(26-19)20(22)23/h4-10H,11H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2702 kcal/mol

Physical Properties
Molecular Weight: 369.441 g/mol	logS: -5.71846	SlogP: 4.97914	Reactive groups: 0

Topological Properties
Globularity: 0.0247419	Sterimol/B1: 3.61611	Sterimol/B2: 3.62031	Sterimol/B3: 4.71977
Sterimol/B4: 5.98965	Sterimol/L: 20.509

Surface and Volume Properties
Accessible surface: 656.982	Positive charged surface: 400.405	Negative charged surface: 256.577	Volume: 343.75
Hydrophobic surface: 536.842	Hydrophilic surface: 120.14

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03316526
PUBCHEM-ZINC05592414