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MMsINC code: MMs03316668

Type: Ionized
Formula: C₂₃H₂₄NO₃S-

SMILES:

s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)COc1ccc(cc1)C(CC)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1214 kcal/mol

Physical Properties
Molecular Weight: 394.515 g/mol	logS: -7.98941	SlogP: 5.01502	Reactive groups: 0

Topological Properties
Globularity: 0.0359881	Sterimol/B1: 2.73215	Sterimol/B2: 4.09756	Sterimol/B3: 4.46007
Sterimol/B4: 4.74744	Sterimol/L: 22.8032

Surface and Volume Properties
Accessible surface: 700.804	Positive charged surface: 401.503	Negative charged surface: 299.301	Volume: 391.25
Hydrophobic surface: 545.994	Hydrophilic surface: 154.81

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03316667
PUBCHEM-ZINC05592528