MMsINC Database Search


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MMsINC code: MMs02785368

Type: Neutral
Formula: C₂₄H₁₆N₂O₆S

SMILES:

S(=O)(=O)(c1ccc(OC(=O)c2cccnc2)cc1)c1ccc(OC(=O)c2cccnc2)cc1

InChI:

InChI=1/C24H16N2O6S/c27-23(17-3-1-13-25-15-17)31-19-5-9-21(10-6-19)33(29,30)22-11-7-20(8-12-22)32-24(28)18-4-2-14-26-16-18/h1-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.405 kcal/mol

Physical Properties
Molecular Weight: 460.466 g/mol	logS: -5.06127	SlogP: 3.7478	Reactive groups: 0

Topological Properties
Globularity: 0.0296379	Sterimol/B1: 3.54316	Sterimol/B2: 3.72683	Sterimol/B3: 3.8502
Sterimol/B4: 6.38475	Sterimol/L: 24.027

Surface and Volume Properties
Accessible surface: 728.644	Positive charged surface: 421.188	Negative charged surface: 307.456	Volume: 401.875
Hydrophobic surface: 576.911	Hydrophilic surface: 151.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.