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MMsINC code: MMs01778564

Type: Ionized
Formula: C₁₉H₁₄NO₅S₂-

SMILES:

S1\C(=C\c2ccc(OC)cc2OC)\C(=O)N(c2cc(ccc2)C(=O)[O-])C1=S

InChI:

InChI=1/C19H15NO5S2/c1-24-14-7-6-11(15(10-14)25-2)9-16-17(21)20(19(26)27-16)13-5-3-4-12(8-13)18(22)23/h3-10H,1-2H3,(H,22,23)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5735 kcal/mol

Physical Properties
Molecular Weight: 400.455 g/mol	logS: -6.39242	SlogP: 2.4731	Reactive groups: 0

Topological Properties
Globularity: 0.145772	Sterimol/B1: 3.2194	Sterimol/B2: 4.46828	Sterimol/B3: 4.52309
Sterimol/B4: 8.11872	Sterimol/L: 15.1298

Surface and Volume Properties
Accessible surface: 635.483	Positive charged surface: 343.722	Negative charged surface: 291.761	Volume: 347
Hydrophobic surface: 408.08	Hydrophilic surface: 227.403

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01778563
IBS-ZINC01836861