MMsINC Database Search


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

MMsINC code: MMs01961119

Type: Ionized
Formula: C₁₅H₁₀N₃O₃S₂-

SMILES:

S1\C(=C/c2c3nccnc3ccc2)\C(=O)N(CCC(=O)[O-])C1=S

InChI:

InChI=1/C15H11N3O3S2/c19-12(20)4-7-18-14(21)11(23-15(18)22)8-9-2-1-3-10-13(9)17-6-5-16-10/h1-3,5-6,8H,4,7H2,(H,19,20)/p-1/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1454 kcal/mol

Physical Properties
Molecular Weight: 344.395 g/mol	logS: -3.67536	SlogP: 0.971	Reactive groups: 0

Topological Properties
Globularity: 0.053869	Sterimol/B1: 2.56187	Sterimol/B2: 2.95868	Sterimol/B3: 5.62578
Sterimol/B4: 7.45349	Sterimol/L: 16.3452

Surface and Volume Properties
Accessible surface: 545.446	Positive charged surface: 279.436	Negative charged surface: 266.01	Volume: 287.25
Hydrophobic surface: 278.983	Hydrophilic surface: 266.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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:

MMs01961118
IBS-ZINC06660706