MMsINC Database Search


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

MMsINC code: MMs01961118

Type: Neutral
Formula: C₁₅H₁₁N₃O₃S₂

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)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0062 kcal/mol

Physical Properties
Molecular Weight: 345.403 g/mol	logS: -3.41491	SlogP: 2.3057	Reactive groups: 0

Topological Properties
Globularity: 0.0296773	Sterimol/B1: 2.67513	Sterimol/B2: 2.91539	Sterimol/B3: 4.28783
Sterimol/B4: 7.15673	Sterimol/L: 17.4563

Surface and Volume Properties
Accessible surface: 545.672	Positive charged surface: 297.326	Negative charged surface: 248.346	Volume: 287.875
Hydrophobic surface: 278.779	Hydrophilic surface: 266.893

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs01961119
IBS-ZINC06660706