MMsINC Database Search


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MMsINC code: MMs00318795

Type: Neutral
Formula: C₁₇H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCC(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C17H24N2O5S/c1-3-24-16(20)11-18-17(21)14-5-4-10-19(12-14)25(22,23)15-8-6-13(2)7-9-15/h6-9,14H,3-5,10-12H2,1-2H3,(H,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2385 kcal/mol

Physical Properties
Molecular Weight: 368.454 g/mol	logS: -2.98917	SlogP: 1.07502	Reactive groups: 1

Topological Properties
Globularity: 0.0320821	Sterimol/B1: 3.0225	Sterimol/B2: 3.17945	Sterimol/B3: 4.69669
Sterimol/B4: 6.4746	Sterimol/L: 21.2143

Surface and Volume Properties
Accessible surface: 643.073	Positive charged surface: 418.191	Negative charged surface: 224.883	Volume: 341.5
Hydrophobic surface: 479.224	Hydrophilic surface: 163.849

Pharmacophoric Properties
Hydrogen bond donors: 1	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.