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ENAMINE-ZINC02636116

MMsINC code: MMs01265716

Type: Ionized
Formula: C₂₅H₂₀NO₅S-

SMILES:

S(=O)(=O)(NC(CC(=O)[O-])c1cc(Oc2ccccc2)ccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C25H21NO5S/c27-25(28)17-24(20-9-6-12-22(15-20)31-21-10-2-1-3-11-21)26-32(29,30)23-14-13-18-7-4-5-8-19(18)16-23/h1-16,24,26H,17H2,(H,27,28)/p-1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8862 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 446.503 g/mol	logS: -6.78956	SlogP: 3.8872	Reactive groups: 0

Topological Properties
Globularity: 0.120335	Sterimol/B1: 4.29067	Sterimol/B2: 4.75816	Sterimol/B3: 5.60948
Sterimol/B4: 6.88454	Sterimol/L: 17.0804

Surface and Volume Properties
Accessible surface: 691.199	Positive charged surface: 339.161	Negative charged surface: 343.373	Volume: 407.625
Hydrophobic surface: 550.973	Hydrophilic surface: 140.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01265715
ENAMINE-ZINC02636116