MMsINC Database Search


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MMsINC code: MMs00498398

Type: Ionized
Formula: C₁₇H₁₈NO₅S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1ccc(OCC)cc1)c1ccccc1

InChI:

InChI=1/C17H19NO5S/c1-2-23-14-10-8-13(9-11-14)16(12-17(19)20)18-24(21,22)15-6-4-3-5-7-15/h3-11,16,18H,2,12H2,1H3,(H,19,20)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1314 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -3.50656	SlogP: 1.3404	Reactive groups: 0

Topological Properties
Globularity: 0.111456	Sterimol/B1: 4.12815	Sterimol/B2: 4.21335	Sterimol/B3: 4.40911
Sterimol/B4: 8.12138	Sterimol/L: 14.6047

Surface and Volume Properties
Accessible surface: 579.046	Positive charged surface: 311.529	Negative charged surface: 267.516	Volume: 317.625
Hydrophobic surface: 386.808	Hydrophilic surface: 192.238

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

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Parent related molecule:

MMs00498397
CHEMBLOCK-ZINC00106284