MMsINC Database Search


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MMsINC code: MMs01486222

Type: Neutral
Formula: C₁₇H₁₈N₂O₈S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(OCC(=O)NC(OCC)=O)=O

InChI:

InChI=1/C17H18N2O8S/c1-2-25-17(22)19-15(20)11-27-16(21)12-5-7-14(8-6-12)28(23,24)18-10-13-4-3-9-26-13/h3-9,18H,2,10-11H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.089 kcal/mol

Physical Properties
Molecular Weight: 410.403 g/mol	logS: -4.08797	SlogP: 1.454	Reactive groups: 0

Topological Properties
Globularity: 0.0359282	Sterimol/B1: 3.54721	Sterimol/B2: 3.70998	Sterimol/B3: 4.5637
Sterimol/B4: 6.40532	Sterimol/L: 22.2915

Surface and Volume Properties
Accessible surface: 685.089	Positive charged surface: 378.347	Negative charged surface: 306.741	Volume: 346.625
Hydrophobic surface: 426.582	Hydrophilic surface: 258.507

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