MMsINC Database Search


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

MMsINC code: MMs02029330

Type: Neutral
Formula: C₁₉H₁₆N₄O₂S₂

SMILES:

s1c2c(nc1NC(=O)CSc1nccn1-c1ccccc1OC)cccc2

InChI:

InChI=1/C19H16N4O2S2/c1-25-15-8-4-3-7-14(15)23-11-10-20-19(23)26-12-17(24)22-18-21-13-6-2-5-9-16(13)27-18/h2-11H,12H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.185 kcal/mol

Physical Properties
Molecular Weight: 396.495 g/mol	logS: -6.66377	SlogP: 4.2214	Reactive groups: 0

Topological Properties
Globularity: 0.0537605	Sterimol/B1: 2.37588	Sterimol/B2: 2.82921	Sterimol/B3: 6.77764
Sterimol/B4: 7.95224	Sterimol/L: 18.6929

Surface and Volume Properties
Accessible surface: 663.359	Positive charged surface: 415.269	Negative charged surface: 248.09	Volume: 353.75
Hydrophobic surface: 525.304	Hydrophilic surface: 138.055

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.