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MMsINC code: MMs03068263

Type: Ionized
Formula: C₂₁H₂₂NO₂S-

SMILES:

S(C)c1ccc(cc1)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CC(=O)[O-]

InChI:

InChI=1/C21H23NO2S/c1-21(2,3)14-7-10-18-16(11-14)17(12-19(23)24)20(22-18)13-5-8-15(25-4)9-6-13/h5-11,22H,12H2,1-4H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1278 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -7.40226	SlogP: 4.14667	Reactive groups: 0

Topological Properties
Globularity: 0.0446211	Sterimol/B1: 3.24154	Sterimol/B2: 3.93012	Sterimol/B3: 4.07412
Sterimol/B4: 5.9772	Sterimol/L: 18.6874

Surface and Volume Properties
Accessible surface: 624.879	Positive charged surface: 340.87	Negative charged surface: 279.051	Volume: 353.75
Hydrophobic surface: 444.09	Hydrophilic surface: 180.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03068262
PUBCHEM-ZINC03746164