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MMsINC code: MMs01996302

Type: Tautomer
Formula: C₁₄H₁₅NO₃S₃

SMILES:

S1\C(=C/c2sccc2)\C(=O)N(C(CC(C)C)C(O)=O)C1=S

InChI:

InChI=1/C14H15NO3S3/c1-8(2)6-10(13(17)18)15-12(16)11(21-14(15)19)7-9-4-3-5-20-9/h3-5,7-8,10H,6H2,1-2H3,(H,17,18)/b11-7+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6783 kcal/mol

Physical Properties
Molecular Weight: 341.476 g/mol	logS: -5.59988	SlogP: 3.4486	Reactive groups: 0

Topological Properties
Globularity: 0.209664	Sterimol/B1: 2.48493	Sterimol/B2: 3.94066	Sterimol/B3: 5.09718
Sterimol/B4: 7.20394	Sterimol/L: 12.9189

Surface and Volume Properties
Accessible surface: 529.538	Positive charged surface: 245.319	Negative charged surface: 284.22	Volume: 292.25
Hydrophobic surface: 309.862	Hydrophilic surface: 219.676

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs01996301
IFLAB-ZINC02702107