MMsINC Database Search


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MMsINC code: MMs00112173

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)Nc1ccccc1O

InChI:

InChI=1/C17H20N2O4S/c1-3-19(4-2)24(22,23)14-9-7-8-13(12-14)17(21)18-15-10-5-6-11-16(15)20/h5-12,20H,3-4H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4551 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -3.5609	SlogP: 2.675	Reactive groups: 0

Topological Properties
Globularity: 0.0379087	Sterimol/B1: 2.43339	Sterimol/B2: 2.54528	Sterimol/B3: 5.18642
Sterimol/B4: 7.36554	Sterimol/L: 17.6267

Surface and Volume Properties
Accessible surface: 585.631	Positive charged surface: 333.852	Negative charged surface: 251.779	Volume: 319.75
Hydrophobic surface: 413.396	Hydrophilic surface: 172.235

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: no related molecules available.