MMsINC Database Search


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MMsINC code: MMs02777740

Type: Neutral
Formula: C₂₀H₁₆N₄OS

SMILES:

S=C(Nc1cc2[nH]c(nc2cc1)C)NC(=O)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.394 kcal/mol

Physical Properties
Molecular Weight: 360.441 g/mol	logS: -7.10823	SlogP: 4.15132	Reactive groups: 0

Topological Properties
Globularity: 0.0111408	Sterimol/B1: 2.41587	Sterimol/B2: 3.16256	Sterimol/B3: 3.36367
Sterimol/B4: 6.60337	Sterimol/L: 19.127

Surface and Volume Properties
Accessible surface: 615.809	Positive charged surface: 338.424	Negative charged surface: 266.546	Volume: 331.75
Hydrophobic surface: 466.453	Hydrophilic surface: 149.356

Pharmacophoric Properties
Hydrogen bond donors: 4	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.