MMsINC Database Search


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MMsINC code: MMs00920827

Type: Neutral
Formula: C₁₉H₁₆N₄O₂S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc2[nH]c(nc2cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7796 kcal/mol

Physical Properties
Molecular Weight: 364.429 g/mol	logS: -4.83798	SlogP: 3.3698	Reactive groups: 0

Topological Properties
Globularity: 0.074146	Sterimol/B1: 2.65007	Sterimol/B2: 4.03039	Sterimol/B3: 4.4562
Sterimol/B4: 7.02014	Sterimol/L: 18.7736

Surface and Volume Properties
Accessible surface: 623.055	Positive charged surface: 352.44	Negative charged surface: 270.616	Volume: 328.25
Hydrophobic surface: 487.404	Hydrophilic surface: 135.651

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.