MMsINC Database Search


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MMsINC code: MMs00538600

Type: Ionized
Formula: C₁₉H₂₂NO₅S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1ccc(OCCC)cc1)Cc1ccccc1

InChI:

InChI=1/C19H23NO5S/c1-2-12-25-17-10-8-16(9-11-17)18(13-19(21)22)20-26(23,24)14-15-6-4-3-5-7-15/h3-11,18,20H,2,12-14H2,1H3,(H,21,22)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4952 kcal/mol

Physical Properties
Molecular Weight: 376.453 g/mol	logS: -3.65237	SlogP: 2.138	Reactive groups: 0

Topological Properties
Globularity: 0.13107	Sterimol/B1: 3.23606	Sterimol/B2: 3.83416	Sterimol/B3: 4.70871
Sterimol/B4: 10.2056	Sterimol/L: 15.0647

Surface and Volume Properties
Accessible surface: 648.248	Positive charged surface: 369.667	Negative charged surface: 278.581	Volume: 352.625
Hydrophobic surface: 463.32	Hydrophilic surface: 184.928

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00538599
CHEMBLOCK-ZINC03623750