MMsINC Database Search


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MMsINC code: MMs00835069

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9241 kcal/mol

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

Topological Properties
Globularity: 0.112978	Sterimol/B1: 2.94653	Sterimol/B2: 3.21236	Sterimol/B3: 4.67829
Sterimol/B4: 5.84265	Sterimol/L: 16.2874

Surface and Volume Properties
Accessible surface: 546.473	Positive charged surface: 323.372	Negative charged surface: 223.101	Volume: 296.625
Hydrophobic surface: 402.751	Hydrophilic surface: 143.722

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

MMs00835070
CHEMDIV-ZINC00166200