MMsINC Database Search


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MMsINC code: MMs00521209

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

s1cncc1-c1nc2c(n1CC(=O)Nc1ccc(cc1)CC)cccc2

InChI:

InChI=1/C20H18N4OS/c1-2-14-7-9-15(10-8-14)22-19(25)12-24-17-6-4-3-5-16(17)23-20(24)18-11-21-13-26-18/h3-11,13H,2,12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.943 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -6.20825	SlogP: 4.62727	Reactive groups: 0

Topological Properties
Globularity: 0.0965063	Sterimol/B1: 2.96121	Sterimol/B2: 4.66048	Sterimol/B3: 5.92664
Sterimol/B4: 6.77977	Sterimol/L: 16.6775

Surface and Volume Properties
Accessible surface: 626.147	Positive charged surface: 393.623	Negative charged surface: 232.524	Volume: 341.5
Hydrophobic surface: 501.612	Hydrophilic surface: 124.535

Pharmacophoric Properties
Hydrogen bond donors: 1	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.