MMsINC Database Search


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MMsINC code: MMs00077833

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(O)=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8516 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.11256	SlogP: 2.2371	Reactive groups: 0

Topological Properties
Globularity: 0.0796475	Sterimol/B1: 2.41017	Sterimol/B2: 3.20491	Sterimol/B3: 5.35652
Sterimol/B4: 7.12313	Sterimol/L: 16.6239

Surface and Volume Properties
Accessible surface: 541.876	Positive charged surface: 328.456	Negative charged surface: 213.421	Volume: 298.625
Hydrophobic surface: 399.499	Hydrophilic surface: 142.377

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00077834
ASINEX-ZINC00118554