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MMsINC code: MMs00512906

Type: Neutral
Formula: C₂₁H₁₈N₆OS

SMILES:

S(CC(=O)Nc1c2c(ncc1)cccc2)c1nnc(n1CC=C)-c1cccnc1

InChI:

InChI=1/C21H18N6OS/c1-2-12-27-20(15-6-5-10-22-13-15)25-26-21(27)29-14-19(28)24-18-9-11-23-17-8-4-3-7-16(17)18/h2-11,13H,1,12,14H2,(H,23,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.333 kcal/mol

Physical Properties
Molecular Weight: 402.482 g/mol	logS: -6.00925	SlogP: 4.0715	Reactive groups: 0

Topological Properties
Globularity: 0.0275336	Sterimol/B1: 2.097	Sterimol/B2: 2.50395	Sterimol/B3: 4.69626
Sterimol/B4: 7.79661	Sterimol/L: 21.1253

Surface and Volume Properties
Accessible surface: 670.151	Positive charged surface: 412.306	Negative charged surface: 252.567	Volume: 372.875
Hydrophobic surface: 482.22	Hydrophilic surface: 187.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.