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MMsINC code: MMs01042050

Type: Neutral
Formula: C₂₂H₁₉N₅O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C)C1=Nc2nccnc2C(=O)N1Cc1ccccc1

InChI:

InChI=1/C22H19N5O2S/c1-15-7-9-17(10-8-15)25-18(28)14-30-22-26-20-19(23-11-12-24-20)21(29)27(22)13-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.106 kcal/mol

Physical Properties
Molecular Weight: 417.493 g/mol	logS: -5.31945	SlogP: 4.06682	Reactive groups: 0

Topological Properties
Globularity: 0.0517915	Sterimol/B1: 3.59616	Sterimol/B2: 4.00308	Sterimol/B3: 5.74745
Sterimol/B4: 7.62452	Sterimol/L: 18.2925

Surface and Volume Properties
Accessible surface: 687.078	Positive charged surface: 438.256	Negative charged surface: 248.823	Volume: 382.875
Hydrophobic surface: 533.461	Hydrophilic surface: 153.617

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.