MMsINC Database Search


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MMsINC code: MMs03562999

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

S(=O)(=O)(NCC(OCc1ccccc1)=O)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2695 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.44931	SlogP: 1.9833	Reactive groups: 1

Topological Properties
Globularity: 0.0616893	Sterimol/B1: 2.26897	Sterimol/B2: 3.68807	Sterimol/B3: 3.84513
Sterimol/B4: 8.76565	Sterimol/L: 16.2854

Surface and Volume Properties
Accessible surface: 596.472	Positive charged surface: 351.956	Negative charged surface: 244.516	Volume: 300.25
Hydrophobic surface: 451.283	Hydrophilic surface: 145.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.