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MMsINC code: MMs01035659

Type: Neutral
Formula: C₁₆H₁₅NO₅S

SMILES:

s1c(cc(NC(=O)CCC(O)=O)c1C(OC)=O)-c1ccccc1

InChI:

InChI=1/C16H15NO5S/c1-22-16(21)15-11(17-13(18)7-8-14(19)20)9-12(23-15)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5974 kcal/mol

Physical Properties
Molecular Weight: 333.364 g/mol	logS: -3.93023	SlogP: 3.005	Reactive groups: 0

Topological Properties
Globularity: 0.0103067	Sterimol/B1: 2.32004	Sterimol/B2: 2.37133	Sterimol/B3: 2.4974
Sterimol/B4: 11.3956	Sterimol/L: 16.3026

Surface and Volume Properties
Accessible surface: 583.27	Positive charged surface: 345.886	Negative charged surface: 237.384	Volume: 293.375
Hydrophobic surface: 416.172	Hydrophilic surface: 167.098

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01035660
CHEMDIV-ZINC06808171