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MMsINC code: MMs02553840

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

S(=O)(=O)(NC(C(O)=O)C)c1ccc(Oc2ccccc2C)cc1

InChI:

InChI=1/C16H17NO5S/c1-11-5-3-4-6-15(11)22-13-7-9-14(10-8-13)23(20,21)17-12(2)16(18)19/h3-10,12,17H,1-2H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3681 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.48909	SlogP: 2.53872	Reactive groups: 0

Topological Properties
Globularity: 0.058636	Sterimol/B1: 2.09241	Sterimol/B2: 3.395	Sterimol/B3: 3.76358
Sterimol/B4: 7.07481	Sterimol/L: 16.7741

Surface and Volume Properties
Accessible surface: 560.488	Positive charged surface: 306.23	Negative charged surface: 254.258	Volume: 297.625
Hydrophobic surface: 373.332	Hydrophilic surface: 187.156

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

MMs02553841
OTAVA-ZINC00074868