MMsINC Database Search


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MMsINC code: MMs02586290

Type: Neutral
Formula: C₁₇H₂₄N₂O₅S₂

SMILES:

S(=O)(=O)(NCCC)c1c2c(cc(S(=O)(=O)NCCC)cc2)ccc1OC

InChI:

InChI=1/C17H24N2O5S2/c1-4-10-18-25(20,21)14-7-8-15-13(12-14)6-9-16(24-3)17(15)26(22,23)19-11-5-2/h6-9,12,18-19H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6243 kcal/mol

Physical Properties
Molecular Weight: 400.52 g/mol	logS: -4.04706	SlogP: 2.225	Reactive groups: 0

Topological Properties
Globularity: 0.0700736	Sterimol/B1: 4.13034	Sterimol/B2: 4.75414	Sterimol/B3: 4.8173
Sterimol/B4: 6.55333	Sterimol/L: 18.001

Surface and Volume Properties
Accessible surface: 646.522	Positive charged surface: 410.958	Negative charged surface: 227.207	Volume: 352.25
Hydrophobic surface: 447.42	Hydrophilic surface: 199.102

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.