MMsINC Database Search


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MMsINC code: MMs00928727

Type: Neutral
Formula: C₂₀H₁₆N₄OS

SMILES:

s1c2nc(ccc2c(N)c1C(=O)Nc1ccccc1C)-c1ccncc1

InChI:

InChI=1/C20H16N4OS/c1-12-4-2-3-5-15(12)23-19(25)18-17(21)14-6-7-16(24-20(14)26-18)13-8-10-22-11-9-13/h2-11H,21H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.052 kcal/mol

Physical Properties
Molecular Weight: 360.441 g/mol	logS: -5.53297	SlogP: 4.50122	Reactive groups: 0

Topological Properties
Globularity: 0.00867929	Sterimol/B1: 2.17813	Sterimol/B2: 2.40475	Sterimol/B3: 3.4517
Sterimol/B4: 7.55944	Sterimol/L: 19.7382

Surface and Volume Properties
Accessible surface: 601.14	Positive charged surface: 347.93	Negative charged surface: 242.482	Volume: 333.125
Hydrophobic surface: 493.242	Hydrophilic surface: 107.898

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.