MMsINC Database Search


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MMsINC code: MMs01462372

Type: Neutral
Formula: C₂₄H₂₁NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(Oc2cc3c4c(oc3cc2)cccc4)=O)c(cc1)C

InChI:

InChI=1/C24H21NO6S/c1-16-6-8-18(32(27,28)25-10-12-29-13-11-25)15-20(16)24(26)30-17-7-9-23-21(14-17)19-4-2-3-5-22(19)31-23/h2-9,14-15H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.969 kcal/mol

Physical Properties
Molecular Weight: 451.499 g/mol	logS: -7.46991	SlogP: 4.13452	Reactive groups: 0

Topological Properties
Globularity: 0.0698594	Sterimol/B1: 2.30545	Sterimol/B2: 2.37299	Sterimol/B3: 5.8462
Sterimol/B4: 9.82923	Sterimol/L: 18.9482

Surface and Volume Properties
Accessible surface: 703.976	Positive charged surface: 422.989	Negative charged surface: 269.282	Volume: 402.375
Hydrophobic surface: 606.526	Hydrophilic surface: 97.45

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.