MMsINC Database Search


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MMsINC code: MMs00173426

Type: Neutral
Formula: C₁₇H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(OCC(=O)NCc2occc2)cc1

InChI:

InChI=1/C17H22N2O5S/c1-3-13(2)19-25(21,22)16-8-6-14(7-9-16)24-12-17(20)18-11-15-5-4-10-23-15/h4-10,13,19H,3,11-12H2,1-2H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6425 kcal/mol

Physical Properties
Molecular Weight: 366.438 g/mol	logS: -3.82147	SlogP: 2.318	Reactive groups: 0

Topological Properties
Globularity: 0.0399939	Sterimol/B1: 2.76254	Sterimol/B2: 3.60215	Sterimol/B3: 4.28756
Sterimol/B4: 6.85722	Sterimol/L: 19.7781

Surface and Volume Properties
Accessible surface: 639.263	Positive charged surface: 367.621	Negative charged surface: 271.641	Volume: 334.5
Hydrophobic surface: 449.667	Hydrophilic surface: 189.596

Pharmacophoric Properties
Hydrogen bond donors: 2	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.