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MMsINC code: MMs01974821

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C16H17NO4S/c1-12-7-5-6-10-15(12)22(20,21)17-14(11-16(18)19)13-8-3-2-4-9-13/h2-10,14,17H,11H2,1H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5261 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.02899	SlogP: 2.58482	Reactive groups: 0

Topological Properties
Globularity: 0.113816	Sterimol/B1: 2.02741	Sterimol/B2: 3.33888	Sterimol/B3: 3.99419
Sterimol/B4: 6.72157	Sterimol/L: 14.9599

Surface and Volume Properties
Accessible surface: 503.213	Positive charged surface: 269.193	Negative charged surface: 234.021	Volume: 286.75
Hydrophobic surface: 392.215	Hydrophilic surface: 110.998

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

MMs01974822
IFLAB-ZINC00134792