MMsINC Database Search


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MMsINC code: MMs01751505

Type: Neutral
Formula: C₁₉H₂₁N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NC1CCCC1)C)-c1cc(ccc1)C

InChI:

InChI=1/C19H21N3OS/c1-12-6-5-9-15(10-12)22-19-16(13(2)21-22)11-17(24-19)18(23)20-14-7-3-4-8-14/h5-6,9-11,14H,3-4,7-8H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4814 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -5.846	SlogP: 4.37624	Reactive groups: 0

Topological Properties
Globularity: 0.0464042	Sterimol/B1: 2.56987	Sterimol/B2: 3.36559	Sterimol/B3: 4.45206
Sterimol/B4: 8.15436	Sterimol/L: 17.4784

Surface and Volume Properties
Accessible surface: 621.296	Positive charged surface: 365.878	Negative charged surface: 249.284	Volume: 332.125
Hydrophobic surface: 572.905	Hydrophilic surface: 48.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.