MMsINC Database Search


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MMsINC code: MMs01312788

Type: Neutral
Formula: C₁₈H₁₈N₂O₆S₂

SMILES:

S(CC(OCC)=O)c1oc2c(n1)cc(S(=O)(=O)Nc1ccccc1OC)cc2

InChI:

InChI=1/C18H18N2O6S2/c1-3-25-17(21)11-27-18-19-14-10-12(8-9-16(14)26-18)28(22,23)20-13-6-4-5-7-15(13)24-2/h4-10,20H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.54 kcal/mol

Physical Properties
Molecular Weight: 422.482 g/mol	logS: -6.08563	SlogP: 3.2924	Reactive groups: 1

Topological Properties
Globularity: 0.085484	Sterimol/B1: 3.49663	Sterimol/B2: 3.92043	Sterimol/B3: 5.7901
Sterimol/B4: 6.51641	Sterimol/L: 18.7579

Surface and Volume Properties
Accessible surface: 680.058	Positive charged surface: 412.643	Negative charged surface: 267.415	Volume: 360.625
Hydrophobic surface: 445.995	Hydrophilic surface: 234.063

Pharmacophoric Properties
Hydrogen bond donors: 1	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.