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MMsINC code: MMs03316670

Type: Ionized
Formula: C₂₃H₂₄NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)COc1c(cccc1C)C(C)(C)C

InChI:

InChI=1/C23H25NO3S/c1-14-7-6-8-18(23(3,4)5)19(14)27-13-16-9-11-17(12-10-16)21-24-15(2)20(28-21)22(25)26/h6-12H,13H2,1-5H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6658 kcal/mol

Physical Properties
Molecular Weight: 394.515 g/mol	logS: -7.32121	SlogP: 4.93334	Reactive groups: 0

Topological Properties
Globularity: 0.0529117	Sterimol/B1: 2.31661	Sterimol/B2: 3.55088	Sterimol/B3: 3.83662
Sterimol/B4: 8.4741	Sterimol/L: 19.4805

Surface and Volume Properties
Accessible surface: 665.144	Positive charged surface: 372.8	Negative charged surface: 292.344	Volume: 388.5
Hydrophobic surface: 522.07	Hydrophilic surface: 143.074

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03316669
PUBCHEM-ZINC05592529