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MMsINC code: MMs03316626

Type: Neutral
Formula: C₂₀H₁₉NO₃S

SMILES:

s1c(nc(C)c1C(O)=O)-c1ccc(cc1)COc1cc(cc(c1)C)C

InChI:

InChI=1/C20H19NO3S/c1-12-8-13(2)10-17(9-12)24-11-15-4-6-16(7-5-15)19-21-14(3)18(25-19)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)=76.5608 kcal/mol

Physical Properties
Molecular Weight: 353.442 g/mol	logS: -6.142	SlogP: 5.27896	Reactive groups: 0

Topological Properties
Globularity: 0.051418	Sterimol/B1: 2.23858	Sterimol/B2: 4.20296	Sterimol/B3: 4.20878
Sterimol/B4: 7.25421	Sterimol/L: 19.4775

Surface and Volume Properties
Accessible surface: 641.88	Positive charged surface: 365.842	Negative charged surface: 276.038	Volume: 337.125
Hydrophobic surface: 526.643	Hydrophilic surface: 115.237

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03316627
PUBCHEM-ZINC05592507