MMsINC Database Search


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MMsINC code: MMs00236823

Type: Neutral
Formula: C₂₂H₁₈N₄OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1ncc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H18N4OS/c27-21(26-12-11-15-5-1-4-8-19(15)26)14-28-20-10-9-16(13-23-20)22-24-17-6-2-3-7-18(17)25-22/h1-10,13H,11-12,14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1836 kcal/mol

Physical Properties
Molecular Weight: 386.479 g/mol	logS: -6.63907	SlogP: 4.30627	Reactive groups: 0

Topological Properties
Globularity: 0.00390433	Sterimol/B1: 2.37886	Sterimol/B2: 2.38224	Sterimol/B3: 2.56336
Sterimol/B4: 8.94938	Sterimol/L: 19.9072

Surface and Volume Properties
Accessible surface: 652.604	Positive charged surface: 385.825	Negative charged surface: 266.779	Volume: 362.375
Hydrophobic surface: 540.664	Hydrophilic surface: 111.94

Pharmacophoric Properties
Hydrogen bond donors: 2	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.