MMsINC Database Search


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MMsINC code: MMs01426391

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S(=O)(=O)(NCCOc1ccccc1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H17NO4S/c1-13(18)14-7-9-16(10-8-14)22(19,20)17-11-12-21-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8356 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.37985	SlogP: 2.2465	Reactive groups: 0

Topological Properties
Globularity: 0.0902552	Sterimol/B1: 2.24005	Sterimol/B2: 2.79594	Sterimol/B3: 5.73053
Sterimol/B4: 6.88627	Sterimol/L: 17.2623

Surface and Volume Properties
Accessible surface: 567.962	Positive charged surface: 309.648	Negative charged surface: 258.314	Volume: 293.125
Hydrophobic surface: 444.944	Hydrophilic surface: 123.018

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.