MMsINC Database Search


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MMsINC code: MMs02019521

Type: Neutral
Formula: C₁₉H₁₃N₃O₂S₂

SMILES:

s1c2c(nc1-c1nc(sc1)NC(=O)c1ccc(cc1)C(=O)C)cccc2

InChI:

InChI=1/C19H13N3O2S2/c1-11(23)12-6-8-13(9-7-12)17(24)22-19-21-15(10-25-19)18-20-14-4-2-3-5-16(14)26-18/h2-10H,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0901 kcal/mol

Physical Properties
Molecular Weight: 379.464 g/mol	logS: -6.47808	SlogP: 4.8747	Reactive groups: 0

Topological Properties
Globularity: 0.00132997	Sterimol/B1: 2.37493	Sterimol/B2: 2.37518	Sterimol/B3: 2.48704
Sterimol/B4: 7.64948	Sterimol/L: 20.6959

Surface and Volume Properties
Accessible surface: 622.883	Positive charged surface: 297.532	Negative charged surface: 325.351	Volume: 337.125
Hydrophobic surface: 480.28	Hydrophilic surface: 142.603

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

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Ions/Tautomers related molecules: no related molecules available.