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MMsINC code: MMs00231336

Type: Ionized
Formula: C₁₅H₁₄NO₄S₂-

SMILES:

S1\C(=C\c2ccc(O)cc2)\C(=O)N(C(C(C)C)C(=O)[O-])C1=S

InChI:

InChI=1/C15H15NO4S2/c1-8(2)12(14(19)20)16-13(18)11(22-15(16)21)7-9-3-5-10(17)6-4-9/h3-8,12,17H,1-2H3,(H,19,20)/p-1/b11-7-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3201 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -4.86304	SlogP: 1.3679	Reactive groups: 0

Topological Properties
Globularity: 0.0647054	Sterimol/B1: 2.4115	Sterimol/B2: 4.36043	Sterimol/B3: 4.75322
Sterimol/B4: 6.53994	Sterimol/L: 16.1265

Surface and Volume Properties
Accessible surface: 540.947	Positive charged surface: 247.703	Negative charged surface: 293.245	Volume: 294.25
Hydrophobic surface: 273.149	Hydrophilic surface: 267.798

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:

MMs00231335
ASINEX-ZINC01213587