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CHEMDIV-ZINC05051127

MMsINC code: MMs00983482

Type: Ionized
Formula: C₂₀H₁₇N₂O₄S₂-

SMILES:

s1c-2c(cc1C(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1)COc1c-2cccc1

InChI:

InChI=1/C20H18N2O4S2/c21-28(24,25)15-7-5-13(6-8-15)9-10-22-20(23)18-11-14-12-26-17-4-2-1-3-16(17)19(14)27-18/h1-8,11H,9-10,12H2,(H3,21,22,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1682 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.498 g/mol	logS: -5.98601	SlogP: 3.51797	Reactive groups: 0

Topological Properties
Globularity: 0.023841	Sterimol/B1: 2.56412	Sterimol/B2: 3.55224	Sterimol/B3: 3.73522
Sterimol/B4: 7.58881	Sterimol/L: 21.3937

Surface and Volume Properties
Accessible surface: 663.975	Positive charged surface: 331.313	Negative charged surface: 332.662	Volume: 362
Hydrophobic surface: 488.526	Hydrophilic surface: 175.449

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs00983481
CHEMDIV-ZINC05051127