MMsINC Database Search


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MMsINC code: MMs00177642

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1C(CCC1=O)C(=O)N1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C17H22N2O4S/c1-13-5-7-14(8-6-13)24(22,23)19-15(9-10-16(19)20)17(21)18-11-3-2-4-12-18/h5-8,15H,2-4,9-12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2746 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.23125	SlogP: 1.68722	Reactive groups: 0

Topological Properties
Globularity: 0.13587	Sterimol/B1: 2.79215	Sterimol/B2: 2.94318	Sterimol/B3: 5.10477
Sterimol/B4: 8.40278	Sterimol/L: 14.0592

Surface and Volume Properties
Accessible surface: 556.397	Positive charged surface: 349.242	Negative charged surface: 207.156	Volume: 319.625
Hydrophobic surface: 465.619	Hydrophilic surface: 90.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.