MMsINC Database Search


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MMsINC code: MMs00440980

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1cc(C(=O)N2CCCC2)c(cc1)C

InChI:

InChI=1/C17H20N2O4S/c1-13-6-7-15(11-16(13)17(20)19-8-2-3-9-19)24(21,22)18-12-14-5-4-10-23-14/h4-7,10-11,18H,2-3,8-9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5185 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -3.80877	SlogP: 2.56892	Reactive groups: 0

Topological Properties
Globularity: 0.135741	Sterimol/B1: 2.5003	Sterimol/B2: 3.37171	Sterimol/B3: 6.07277
Sterimol/B4: 8.36316	Sterimol/L: 14.2267

Surface and Volume Properties
Accessible surface: 576.93	Positive charged surface: 326.373	Negative charged surface: 250.557	Volume: 317.625
Hydrophobic surface: 456.111	Hydrophilic surface: 120.819

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.