MMsINC Database Search


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MMsINC code: MMs02521693

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1ccccc1OCC

InChI:

InChI=1/C17H20N2O4S/c1-2-23-16-6-4-3-5-15(16)17(20)19-12-11-13-7-9-14(10-8-13)24(18,21)22/h3-10H,2,11-12H2,1H3,(H,19,20)(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6883 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -3.96458	SlogP: 1.70517	Reactive groups: 0

Topological Properties
Globularity: 0.0323428	Sterimol/B1: 2.02988	Sterimol/B2: 3.60968	Sterimol/B3: 3.63084
Sterimol/B4: 8.90949	Sterimol/L: 18.4914

Surface and Volume Properties
Accessible surface: 621.754	Positive charged surface: 371.87	Negative charged surface: 249.883	Volume: 319
Hydrophobic surface: 429.095	Hydrophilic surface: 192.659

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02521694
NIH-ZINC00456872