MMsINC Database Search


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MMsINC code: MMs00491505

Type: Tautomer
Formula: C₁₆H₁₃N₃O₂S₂

SMILES:

s1c2c(nc1SCC(=O)N\N=C/c1ccccc1O)cccc2

InChI:

InChI=1/C16H13N3O2S2/c20-13-7-3-1-5-11(13)9-17-19-15(21)10-22-16-18-12-6-2-4-8-14(12)23-16/h1-9,20H,10H2,(H,19,21)/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.507 kcal/mol

Physical Properties
Molecular Weight: 343.431 g/mol	logS: -5.51089	SlogP: 3.2443	Reactive groups: 0

Topological Properties
Globularity: 0.0122305	Sterimol/B1: 2.097	Sterimol/B2: 3.25646	Sterimol/B3: 3.79085
Sterimol/B4: 6.94518	Sterimol/L: 18.5958

Surface and Volume Properties
Accessible surface: 580.706	Positive charged surface: 300.554	Negative charged surface: 280.152	Volume: 302.25
Hydrophobic surface: 381.713	Hydrophilic surface: 198.993

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00491504
CHEMBLOCK-ZINC00059273