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MMsINC code: MMs01416314

Type: Neutral
Formula: C₁₆H₁₅NO₆S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1cc2OCCCOc2cc1

InChI:

InChI=1/C16H15NO6S/c18-16(19)11-2-4-12(5-3-11)17-24(20,21)13-6-7-14-15(10-13)23-9-1-8-22-14/h2-7,10,17H,1,8-9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5203 kcal/mol

Physical Properties
Molecular Weight: 349.363 g/mol	logS: -3.46749	SlogP: 2.3469	Reactive groups: 0

Topological Properties
Globularity: 0.107556	Sterimol/B1: 2.44248	Sterimol/B2: 4.24991	Sterimol/B3: 5.61993
Sterimol/B4: 5.83564	Sterimol/L: 15.3808

Surface and Volume Properties
Accessible surface: 542.986	Positive charged surface: 330.655	Negative charged surface: 212.331	Volume: 291
Hydrophobic surface: 346.616	Hydrophilic surface: 196.37

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs01416315
ENAMINE-ZINC03395034