MMsINC Database Search


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MMsINC code: MMs03883499

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

s1c(ccc1C(=O)Nc1cccnc1)-c1nc2c(n1CCC)cccc2

InChI:

InChI=1/C20H18N4OS/c1-2-12-24-16-8-4-3-7-15(16)23-19(24)17-9-10-18(26-17)20(25)22-14-6-5-11-21-13-14/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)=85.4567 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -5.40055	SlogP: 5.0885	Reactive groups: 0

Topological Properties
Globularity: 0.0211703	Sterimol/B1: 2.12948	Sterimol/B2: 2.44915	Sterimol/B3: 3.43737
Sterimol/B4: 8.25287	Sterimol/L: 19.4644

Surface and Volume Properties
Accessible surface: 620.203	Positive charged surface: 382.423	Negative charged surface: 237.781	Volume: 342.625
Hydrophobic surface: 518.933	Hydrophilic surface: 101.27

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.