MMsINC Database Search


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MMsINC code: MMs01786530

Type: Neutral
Formula: C₂₁H₂₄N₂O₆S

SMILES:

S(=O)(=O)(Nc1cc(OC)c(OC)cc1Cc1nccc2c1cc(OC)c(OC)c2)C

InChI:

InChI=1/C21H24N2O6S/c1-26-18-9-13-6-7-22-17(15(13)11-20(18)28-3)8-14-10-19(27-2)21(29-4)12-16(14)23-30(5,24)25/h6-7,9-12,23H,8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.991 kcal/mol

Physical Properties
Molecular Weight: 432.497 g/mol	logS: -3.99997	SlogP: 3.23147	Reactive groups: 0

Topological Properties
Globularity: 0.140811	Sterimol/B1: 2.33095	Sterimol/B2: 5.06414	Sterimol/B3: 5.94229
Sterimol/B4: 7.18366	Sterimol/L: 15.9582

Surface and Volume Properties
Accessible surface: 633.962	Positive charged surface: 463.793	Negative charged surface: 159.787	Volume: 389.125
Hydrophobic surface: 521.589	Hydrophilic surface: 112.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.