MMsINC Database Search


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MMsINC code: MMs03589323

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

s1c2c(cc1C(=O)N(Cc1ncccc1)Cc1nccn1C)cccc2

InChI:

InChI=1/C20H18N4OS/c1-23-11-10-22-19(23)14-24(13-16-7-4-5-9-21-16)20(25)18-12-15-6-2-3-8-17(15)26-18/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.735 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -3.839	SlogP: 4.7644	Reactive groups: 0

Topological Properties
Globularity: 0.147367	Sterimol/B1: 2.22027	Sterimol/B2: 2.43263	Sterimol/B3: 5.85961
Sterimol/B4: 8.81009	Sterimol/L: 14.9908

Surface and Volume Properties
Accessible surface: 588.924	Positive charged surface: 368.26	Negative charged surface: 215.102	Volume: 341.5
Hydrophobic surface: 531.494	Hydrophilic surface: 57.43

Pharmacophoric Properties
Hydrogen bond donors: 0	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.