MMsINC Database Search


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MMsINC code: MMs00365182

Type: Ionized
Formula: C₁₆H₁₆NO₄S-

SMILES:

S(=O)(=O)(N(CC(=O)[O-])c1ccc(cc1C)C)c1ccccc1

InChI:

InChI=1/C16H17NO4S/c1-12-8-9-15(13(2)10-12)17(11-16(18)19)22(20,21)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7502 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -4.01298	SlogP: 1.24864	Reactive groups: 0

Topological Properties
Globularity: 0.264519	Sterimol/B1: 3.16217	Sterimol/B2: 4.17637	Sterimol/B3: 4.60933
Sterimol/B4: 8.88888	Sterimol/L: 12.8058

Surface and Volume Properties
Accessible surface: 510.217	Positive charged surface: 261.489	Negative charged surface: 248.728	Volume: 293
Hydrophobic surface: 389.36	Hydrophilic surface: 120.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00365181
ASINEX-ZINC04719356