MMsINC Database Search


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MMsINC code: MMs01006036

Type: Neutral
Formula: C₂₂H₁₉N₅OS

SMILES:

s1cccc1Cn1c2ncccc2nc1CCC(=O)Nc1ccc(cc1)CC#N

InChI:

InChI=1/C22H19N5OS/c23-12-11-16-5-7-17(8-6-16)25-21(28)10-9-20-26-19-4-1-13-24-22(19)27(20)15-18-3-2-14-29-18/h1-8,13-14H,9-11,15H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3385 kcal/mol

Physical Properties
Molecular Weight: 401.494 g/mol	logS: -5.40968	SlogP: 4.44482	Reactive groups: 0

Topological Properties
Globularity: 0.0340594	Sterimol/B1: 2.42682	Sterimol/B2: 3.11455	Sterimol/B3: 4.00593
Sterimol/B4: 9.23182	Sterimol/L: 19.7956

Surface and Volume Properties
Accessible surface: 681.074	Positive charged surface: 408.347	Negative charged surface: 272.728	Volume: 378.75
Hydrophobic surface: 528.358	Hydrophilic surface: 152.716

Pharmacophoric Properties
Hydrogen bond donors: 1	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.