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ENAMINE-ZINC05070278

MMsINC code: MMs01582376

Type: Ionized
Formula: C₂₁H₁₈NO₄S₂-

SMILES:

S1\C(=C\c2ccccc2OCc2ccccc2)\C(=O)N(CCCC(=O)[O-])C1=S

InChI:

InChI=1/C21H19NO4S2/c23-19(24)11-6-12-22-20(25)18(28-21(22)27)13-16-9-4-5-10-17(16)26-14-15-7-2-1-3-8-15/h1-5,7-10,13H,6,11-12,14H2,(H,23,24)/p-1/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9906 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.51 g/mol	logS: -6.39621	SlogP: 3.2633	Reactive groups: 0

Topological Properties
Globularity: 0.050973	Sterimol/B1: 3.12672	Sterimol/B2: 3.28266	Sterimol/B3: 4.31232
Sterimol/B4: 9.37887	Sterimol/L: 19.3689

Surface and Volume Properties
Accessible surface: 691.586	Positive charged surface: 343.902	Negative charged surface: 347.684	Volume: 378.25
Hydrophobic surface: 456.923	Hydrophilic surface: 234.663

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs01582375
ENAMINE-ZINC05070278