MMsINC Database Search


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

MMsINC code: MMs00491504

Type: Neutral
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)=91.4595 kcal/mol

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

Topological Properties
Globularity: 0.00193037	Sterimol/B1: 2.36375	Sterimol/B2: 2.38558	Sterimol/B3: 2.99039
Sterimol/B4: 4.85872	Sterimol/L: 21.0825

Surface and Volume Properties
Accessible surface: 594.627	Positive charged surface: 320.073	Negative charged surface: 274.555	Volume: 302.75
Hydrophobic surface: 409.65	Hydrophilic surface: 184.977

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:

Ions/Tautomers related molecules

MMs00491505
CHEMBLOCK-ZINC00059273