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MMsINC code: MMs03316531

Type: Neutral
Formula: C₂₁H₂₁NO₄S

SMILES:

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

InChI:

InChI=1/C21H21NO4S/c1-4-25-18-11-16(20-22-14(3)19(27-20)21(23)24)9-10-17(18)26-12-15-7-5-13(2)6-8-15/h5-11H,4,12H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9366 kcal/mol

Physical Properties
Molecular Weight: 383.468 g/mol	logS: -6.04567	SlogP: 5.36924	Reactive groups: 0

Topological Properties
Globularity: 0.0259948	Sterimol/B1: 2.36948	Sterimol/B2: 3.61597	Sterimol/B3: 3.62228
Sterimol/B4: 9.53178	Sterimol/L: 20.5043

Surface and Volume Properties
Accessible surface: 685.557	Positive charged surface: 413.555	Negative charged surface: 272.002	Volume: 362.125
Hydrophobic surface: 545.753	Hydrophilic surface: 139.804

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03316532
PUBCHEM-ZINC05592418