MMsINC Database Search


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MMsINC code: MMs01684588

Type: Neutral
Formula: C₁₉H₁₆N₄O₄S

SMILES:

S(CC(=O)NC(=O)Nc1cc2OCCOc2cc1)c1ncnc2c1cccc2

InChI:

InChI=1/C19H16N4O4S/c24-17(10-28-18-13-3-1-2-4-14(13)20-11-21-18)23-19(25)22-12-5-6-15-16(9-12)27-8-7-26-15/h1-6,9,11H,7-8,10H2,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4545 kcal/mol

Physical Properties
Molecular Weight: 396.427 g/mol	logS: -5.94164	SlogP: 2.8414	Reactive groups: 0

Topological Properties
Globularity: 0.0114903	Sterimol/B1: 2.54539	Sterimol/B2: 3.13961	Sterimol/B3: 3.42968
Sterimol/B4: 7.06886	Sterimol/L: 22.2993

Surface and Volume Properties
Accessible surface: 642.89	Positive charged surface: 418.366	Negative charged surface: 218.988	Volume: 342.75
Hydrophobic surface: 438.056	Hydrophilic surface: 204.834

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.