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MMsINC code: MMs00275024

Type: Ionized
Formula: C₁₅H₁₄NO₄S₂-

SMILES:

S1\C(=C\c2cc(O)ccc2)\C(=O)N(C(CCC)C(=O)[O-])C1=S

InChI:

InChI=1/C15H15NO4S2/c1-2-4-11(14(19)20)16-13(18)12(22-15(16)21)8-9-5-3-6-10(17)7-9/h3,5-8,11,17H,2,4H2,1H3,(H,19,20)/p-1/b12-8-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1451 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -5.17649	SlogP: 1.512	Reactive groups: 0

Topological Properties
Globularity: 0.0653827	Sterimol/B1: 2.43086	Sterimol/B2: 3.42861	Sterimol/B3: 5.60047
Sterimol/B4: 7.64179	Sterimol/L: 15.308

Surface and Volume Properties
Accessible surface: 551.056	Positive charged surface: 261.795	Negative charged surface: 289.261	Volume: 295.875
Hydrophobic surface: 288.639	Hydrophilic surface: 262.417

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00275023
ASINEX-ZINC02568454