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MMsINC code: MMs02557937

Type: Ionized
Formula: C₁₉H₂₂NO₅S-

SMILES:

S(=O)(=O)(NC(CC(C)C)C(=O)[O-])c1ccc(Oc2ccccc2C)cc1

InChI:

InChI=1/C19H23NO5S/c1-13(2)12-17(19(21)22)20-26(23,24)16-10-8-15(9-11-16)25-18-7-5-4-6-14(18)3/h4-11,13,17,20H,12H2,1-3H3,(H,21,22)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7163 kcal/mol

Physical Properties
Molecular Weight: 376.453 g/mol	logS: -4.98175	SlogP: 2.23022	Reactive groups: 0

Topological Properties
Globularity: 0.0987263	Sterimol/B1: 2.63052	Sterimol/B2: 4.08363	Sterimol/B3: 4.52882
Sterimol/B4: 7.92923	Sterimol/L: 16.2811

Surface and Volume Properties
Accessible surface: 604.435	Positive charged surface: 320.297	Negative charged surface: 284.137	Volume: 351.25
Hydrophobic surface: 421.949	Hydrophilic surface: 182.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02557936
OTAVA-ZINC00953558