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MMsINC code: MMs00868447

Type: Neutral
Formula: C₁₇H₁₉NO₆S

SMILES:

S(=O)(=O)(NCCCC(O)=O)c1ccc(Oc2ccccc2OC)cc1

InChI:

InChI=1/C17H19NO6S/c1-23-15-5-2-3-6-16(15)24-13-8-10-14(11-9-13)25(21,22)18-12-4-7-17(19)20/h2-3,5-6,8-11,18H,4,7,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3933 kcal/mol

Physical Properties
Molecular Weight: 365.406 g/mol	logS: -3.13548	SlogP: 2.6306	Reactive groups: 0

Topological Properties
Globularity: 0.0417638	Sterimol/B1: 2.49881	Sterimol/B2: 3.23575	Sterimol/B3: 3.8711
Sterimol/B4: 8.24259	Sterimol/L: 18.4048

Surface and Volume Properties
Accessible surface: 626.379	Positive charged surface: 385.844	Negative charged surface: 240.535	Volume: 323.75
Hydrophobic surface: 435.586	Hydrophilic surface: 190.793

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00868448
CHEMDIV-ZINC01795980