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MMsINC code: MMs00835071

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H17NO5S/c1-22-13-7-9-14(10-8-13)23(20,21)17-15(16(18)19)11-12-5-3-2-4-6-12/h2-10,15,17H,11H2,1H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1901 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.09845	SlogP: 1.66937	Reactive groups: 0

Topological Properties
Globularity: 0.300311	Sterimol/B1: 2.93603	Sterimol/B2: 3.55884	Sterimol/B3: 6.14408
Sterimol/B4: 6.32261	Sterimol/L: 13.2366

Surface and Volume Properties
Accessible surface: 512.626	Positive charged surface: 311.564	Negative charged surface: 201.062	Volume: 298.375
Hydrophobic surface: 346.952	Hydrophilic surface: 165.674

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

MMs00835072
CHEMDIV-ZINC00166202