MMsINC Database Search


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MMsINC code: MMs02175111

Type: Tautomer
Formula: C₁₅H₁₃N₃O₃S

SMILES:

S\1(=O)(=O)N(c2c(cccc2)C(=O)/C/1=C\Nc1ncccc1)C

InChI:

InChI=1/C15H13N3O3S/c1-18-12-7-3-2-6-11(12)15(19)13(22(18,20)21)10-17-14-8-4-5-9-16-14/h2-10H,1H3,(H,16,17)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5662 kcal/mol

Physical Properties
Molecular Weight: 315.353 g/mol	logS: -2.73423	SlogP: 1.9974	Reactive groups: 1

Topological Properties
Globularity: 0.0200094	Sterimol/B1: 2.29999	Sterimol/B2: 2.32524	Sterimol/B3: 4.50663
Sterimol/B4: 7.24147	Sterimol/L: 16.5201

Surface and Volume Properties
Accessible surface: 516.383	Positive charged surface: 284.265	Negative charged surface: 232.118	Volume: 271.375
Hydrophobic surface: 395.697	Hydrophilic surface: 120.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs02175110
MAYBRIDGE-ZINC04695242