MMsINC Database Search


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MMsINC code: MMs01649765

Type: Tautomer
Formula: C₁₅H₁₃N₃O₃S

SMILES:

S(=O)(=O)(C)c1ccccc1C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H13N3O3S/c1-22(20,21)13-9-5-2-6-10(13)14(19)18-15-16-11-7-3-4-8-12(11)17-15/h2-9H,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6828 kcal/mol

Physical Properties
Molecular Weight: 315.353 g/mol	logS: -4.517	SlogP: 2.2187	Reactive groups: 0

Topological Properties
Globularity: 0.0229304	Sterimol/B1: 2.30078	Sterimol/B2: 2.52195	Sterimol/B3: 4.41844
Sterimol/B4: 7.31132	Sterimol/L: 15.9574

Surface and Volume Properties
Accessible surface: 517.949	Positive charged surface: 265.061	Negative charged surface: 252.888	Volume: 271.75
Hydrophobic surface: 385.64	Hydrophilic surface: 132.309

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs01649764
ENAMINE-ZINC06017544