MMsINC Database Search


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MMsINC code: MMs01604994

Type: Neutral
Formula: C₁₉H₂₂N₄OS

SMILES:

S(CC(=O)NC1(CCCCC1)C#N)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C19H22N4OS/c1-23-16(15-8-4-2-5-9-15)12-21-18(23)25-13-17(24)22-19(14-20)10-6-3-7-11-19/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2354 kcal/mol

Physical Properties
Molecular Weight: 354.478 g/mol	logS: -5.92251	SlogP: 3.88108	Reactive groups: 0

Topological Properties
Globularity: 0.0209137	Sterimol/B1: 2.02252	Sterimol/B2: 3.68092	Sterimol/B3: 4.21338
Sterimol/B4: 6.01028	Sterimol/L: 20.6407

Surface and Volume Properties
Accessible surface: 621.593	Positive charged surface: 405.349	Negative charged surface: 216.244	Volume: 345.25
Hydrophobic surface: 488.694	Hydrophilic surface: 132.899

Pharmacophoric Properties
Hydrogen bond donors: 1	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.