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MMsINC code: MMs02482203

Type: Ionized
Formula: C₁₄H₁₈NO₆S-

SMILES:

S(=O)(CCC(NC(OCc1ccc(OC)cc1)=O)C(=O)[O-])C

InChI:

InChI=1/C14H19NO6S/c1-20-11-5-3-10(4-6-11)9-21-14(18)15-12(13(16)17)7-8-22(2)19/h3-6,12H,7-9H2,1-2H3,(H,15,18)(H,16,17)/p-1/t12-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7503 kcal/mol

Physical Properties
Molecular Weight: 328.365 g/mol	logS: -2.37692	SlogP: 0.0749	Reactive groups: 0

Topological Properties
Globularity: 0.0756058	Sterimol/B1: 2.42847	Sterimol/B2: 4.65922	Sterimol/B3: 5.26254
Sterimol/B4: 6.3599	Sterimol/L: 17.6078

Surface and Volume Properties
Accessible surface: 592.469	Positive charged surface: 369.519	Negative charged surface: 222.951	Volume: 294.375
Hydrophobic surface: 413.042	Hydrophilic surface: 179.427

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:

MMs02482202
NCID-ZINC05641258