MMsINC Database Search


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MMsINC code: MMs00859078

Type: Ionized
Formula: C₁₉H₁₅N₄O₂S-

SMILES:

S(CC(=O)[O-])c1nc2n(c3c(c2nn1)cccc3)CCc1ccccc1

InChI:

InChI=1/C19H16N4O2S/c24-16(25)12-26-19-20-18-17(21-22-19)14-8-4-5-9-15(14)23(18)11-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9307 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -6.75325	SlogP: 2.33057	Reactive groups: 0

Topological Properties
Globularity: 0.0298483	Sterimol/B1: 2.79219	Sterimol/B2: 3.22042	Sterimol/B3: 3.28898
Sterimol/B4: 10.4908	Sterimol/L: 16.105

Surface and Volume Properties
Accessible surface: 609.765	Positive charged surface: 294.069	Negative charged surface: 310.609	Volume: 332.625
Hydrophobic surface: 426.668	Hydrophilic surface: 183.097

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs00859077
CHEMDIV-ZINC00877533