MMsINC Database Search


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MMsINC code: MMs00847243

Type: Neutral
Formula: C₁₇H₁₇NO₅S

SMILES:

S(=O)(=O)(c1ccc(cc1NC(=O)CC)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C17H17NO5S/c1-3-16(19)18-14-10-12(17(20)21)6-9-15(14)24(22,23)13-7-4-11(2)5-8-13/h4-10H,3H2,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0541 kcal/mol

Physical Properties
Molecular Weight: 347.391 g/mol	logS: -4.20397	SlogP: 2.87452	Reactive groups: 0

Topological Properties
Globularity: 0.165683	Sterimol/B1: 2.29356	Sterimol/B2: 3.66484	Sterimol/B3: 5.07958
Sterimol/B4: 9.35679	Sterimol/L: 15.0244

Surface and Volume Properties
Accessible surface: 560.711	Positive charged surface: 297.276	Negative charged surface: 263.435	Volume: 306.625
Hydrophobic surface: 363.934	Hydrophilic surface: 196.777

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

MMs00847244
CHEMDIV-ZINC00259961