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PUBCHEM-ZINC05604358

MMsINC code: MMs03321987

Type: Ionized
Formula: C₂₁H₁₄O₇S-2

SMILES:

S(=O)(=O)(c1c(cccc1C(=O)[O-])C(O)c1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H16O7S/c22-18(13-7-2-1-3-8-13)15-10-6-11-16(21(25)26)19(15)29(27,28)17-12-5-4-9-14(17)20(23)24/h1-12,18,22H,(H,23,24)(H,25,26)/p-2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7208 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.402 g/mol	logS: -5.34805	SlogP: 0.4236	Reactive groups: 0

Topological Properties
Globularity: 0.220335	Sterimol/B1: 2.98628	Sterimol/B2: 3.66764	Sterimol/B3: 6.20003
Sterimol/B4: 8.52047	Sterimol/L: 14.2429

Surface and Volume Properties
Accessible surface: 572.746	Positive charged surface: 269.702	Negative charged surface: 303.045	Volume: 350.5
Hydrophobic surface: 392.245	Hydrophilic surface: 180.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs03321986
PUBCHEM-ZINC05604358