MMsINC Database Search


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MMsINC code: MMs01327077

Type: Neutral
Formula: C₁₇H₁₈N₂O₆S₂

SMILES:

s1cccc1S(=O)(=O)Nc1cc(O)c(cc1)C(OCC(=O)N1CCCC1)=O

InChI:

InChI=1/C17H18N2O6S2/c20-14-10-12(18-27(23,24)16-4-3-9-26-16)5-6-13(14)17(22)25-11-15(21)19-7-1-2-8-19/h3-6,9-10,18,20H,1-2,7-8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9552 kcal/mol

Physical Properties
Molecular Weight: 410.471 g/mol	logS: -3.65047	SlogP: 2.0337	Reactive groups: 0

Topological Properties
Globularity: 0.0710288	Sterimol/B1: 2.24978	Sterimol/B2: 2.94436	Sterimol/B3: 5.97623
Sterimol/B4: 7.00182	Sterimol/L: 18.4508

Surface and Volume Properties
Accessible surface: 643.399	Positive charged surface: 378.657	Negative charged surface: 264.742	Volume: 345.125
Hydrophobic surface: 448.843	Hydrophilic surface: 194.556

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.