MMsINC Database Search


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

MMsINC code: MMs02901402

Type: Neutral
Formula: C₁₅H₁₂N₆O₂S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC=C(C#N)C#N)cc1

InChI:

InChI=1/C15H12N6O2S/c1-11-6-7-18-15(20-11)21-24(22,23)14-4-2-13(3-5-14)19-10-12(8-16)9-17/h2-7,10,19H,1H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9517 kcal/mol

Physical Properties
Molecular Weight: 340.367 g/mol	logS: -3.69807	SlogP: 1.92879	Reactive groups: 0

Topological Properties
Globularity: 0.117454	Sterimol/B1: 2.46856	Sterimol/B2: 3.40164	Sterimol/B3: 5.63105
Sterimol/B4: 7.92677	Sterimol/L: 15.9674

Surface and Volume Properties
Accessible surface: 576.474	Positive charged surface: 297.022	Negative charged surface: 279.453	Volume: 298.875
Hydrophobic surface: 306.96	Hydrophilic surface: 269.514

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: no related molecules available.