MMsINC Database Search


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

MMsINC code: MMs00386371

Type: Neutral
Formula: C₂₀H₂₀N₄O₂S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(Nc2nnc(cc2)-c2ccccc2)cc1

InChI:

InChI=1/C20H20N4O2S/c25-27(26,24-14-4-5-15-24)18-10-8-17(9-11-18)21-20-13-12-19(22-23-20)16-6-2-1-3-7-16/h1-3,6-13H,4-5,14-15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8601 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -4.91226	SlogP: 3.6717	Reactive groups: 0

Topological Properties
Globularity: 0.0429672	Sterimol/B1: 3.1098	Sterimol/B2: 3.99888	Sterimol/B3: 4.58891
Sterimol/B4: 6.48733	Sterimol/L: 19.8858

Surface and Volume Properties
Accessible surface: 643.604	Positive charged surface: 368.77	Negative charged surface: 269.145	Volume: 352
Hydrophobic surface: 530.569	Hydrophilic surface: 113.035

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.