MMsINC Database Search


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MMsINC code: MMs02395169

Type: Neutral
Formula: C₁₇H₂₄N₂O₇S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)NC(CCC(OCC)=O)C(OCC)=O)C

InChI:

InChI=1/C17H24N2O7S/c1-4-25-15(20)11-10-14(17(22)26-5-2)18-16(21)12-6-8-13(9-7-12)19-27(3,23)24/h6-9,14,19H,4-5,10-11H2,1-3H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8072 kcal/mol

Physical Properties
Molecular Weight: 400.452 g/mol	logS: -2.92344	SlogP: 1.0629	Reactive groups: 1

Topological Properties
Globularity: 0.05016	Sterimol/B1: 2.26787	Sterimol/B2: 3.18151	Sterimol/B3: 3.84007
Sterimol/B4: 12.888	Sterimol/L: 17.6004

Surface and Volume Properties
Accessible surface: 707.576	Positive charged surface: 442.269	Negative charged surface: 265.306	Volume: 358.375
Hydrophobic surface: 466.793	Hydrophilic surface: 240.783

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.