MMsINC Database Search


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MMsINC code: MMs01558762

Type: Neutral
Formula: C₁₉H₁₆N₄OS₂

SMILES:

s1c(-c2ccccc2)c(nc1NC(=O)CSc1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C19H16N4OS2/c1-12-17(13-7-3-2-4-8-13)26-19(20-12)23-16(24)11-25-18-21-14-9-5-6-10-15(14)22-18/h2-10H,11H2,1H3,(H,21,22)(H,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5296 kcal/mol

Physical Properties
Molecular Weight: 380.496 g/mol	logS: -7.60409	SlogP: 4.72562	Reactive groups: 0

Topological Properties
Globularity: 0.00949229	Sterimol/B1: 2.16717	Sterimol/B2: 2.39321	Sterimol/B3: 3.31998
Sterimol/B4: 6.31466	Sterimol/L: 22.5203

Surface and Volume Properties
Accessible surface: 650.493	Positive charged surface: 357.308	Negative charged surface: 293.185	Volume: 342.375
Hydrophobic surface: 498.215	Hydrophilic surface: 152.278

Pharmacophoric Properties
Hydrogen bond donors: 3	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.