MMsINC Database Search


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

MMsINC code: MMs02015608

Type: Neutral
Formula: C₁₉H₁₅N₃O₂S₂

SMILES:

s1cc(nc1NC(=O)c1cc2scnc2cc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C19H15N3O2S2/c1-2-24-14-6-3-12(4-7-14)16-10-25-19(21-16)22-18(23)13-5-8-15-17(9-13)26-11-20-15/h3-11H,2H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0084 kcal/mol

Physical Properties
Molecular Weight: 381.48 g/mol	logS: -6.28412	SlogP: 5.0708	Reactive groups: 0

Topological Properties
Globularity: 0.00228746	Sterimol/B1: 2.37561	Sterimol/B2: 2.37582	Sterimol/B3: 3.38516
Sterimol/B4: 5.71142	Sterimol/L: 23.0479

Surface and Volume Properties
Accessible surface: 641.446	Positive charged surface: 351.113	Negative charged surface: 290.334	Volume: 340
Hydrophobic surface: 493.126	Hydrophilic surface: 148.32

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.