MMsINC Database Search


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

MMsINC code: MMs01298617

Type: Ionized
Formula: C₁₄H₁₁N₄O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(\N=C/2\N=C(N)c3c\2cccc3)cc1

InChI:

InChI=1/C14H11N4O2S/c15-13-11-3-1-2-4-12(11)14(18-13)17-9-5-7-10(8-6-9)21(16,19)20/h1-8H,(H3-,15,16,17,18,19,20)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4314 kcal/mol

Physical Properties
Molecular Weight: 299.334 g/mol	logS: -4.41111	SlogP: 1.4554	Reactive groups: 0

Topological Properties
Globularity: 0.0724905	Sterimol/B1: 2.45558	Sterimol/B2: 3.53384	Sterimol/B3: 3.75122
Sterimol/B4: 6.48667	Sterimol/L: 15.1585

Surface and Volume Properties
Accessible surface: 498.496	Positive charged surface: 244.937	Negative charged surface: 253.559	Volume: 258.625
Hydrophobic surface: 278.181	Hydrophilic surface: 220.315

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs01298616
ENAMINE-ZINC03183726