MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03203538

Type: Tautomer
Formula: C₁₄H₁₃N₃O₃S

SMILES:

S(=O)(=O)(C)c1cc(OC)c(cc1)-c1nc2-c(n1)c[nH]cc2

InChI:

InChI=1/C14H13N3O3S/c1-20-13-7-9(21(2,18)19)3-4-10(13)14-16-11-5-6-15-8-12(11)17-14/h3-8,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4197 kcal/mol

Physical Properties
Molecular Weight: 303.342 g/mol	logS: -3.42317	SlogP: 1.9886	Reactive groups: 0

Topological Properties
Globularity: 0.0293828	Sterimol/B1: 2.37567	Sterimol/B2: 2.95716	Sterimol/B3: 3.30061
Sterimol/B4: 7.33793	Sterimol/L: 16.0177

Surface and Volume Properties
Accessible surface: 519.043	Positive charged surface: 288.059	Negative charged surface: 225.448	Volume: 264
Hydrophobic surface: 397.241	Hydrophilic surface: 121.802

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03203537
PUBCHEM-ZINC05115733