MMsINC Database Search


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MMsINC code: MMs01604861

Type: Neutral
Formula: C₁₆H₁₉N₃O₂S

SMILES:

S(CC(=O)N1CCOCC1)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C16H19N3O2S/c1-18-14(13-5-3-2-4-6-13)11-17-16(18)22-12-15(20)19-7-9-21-10-8-19/h2-6,11H,7-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.991 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -4.25949	SlogP: 2.3972	Reactive groups: 0

Topological Properties
Globularity: 0.019469	Sterimol/B1: 2.12875	Sterimol/B2: 2.86715	Sterimol/B3: 3.27779
Sterimol/B4: 6.47197	Sterimol/L: 18.7867

Surface and Volume Properties
Accessible surface: 562.449	Positive charged surface: 404.446	Negative charged surface: 158.003	Volume: 300.125
Hydrophobic surface: 466.819	Hydrophilic surface: 95.63

Pharmacophoric Properties
Hydrogen bond donors: 0	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.