MMsINC Database Search


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MMsINC code: MMs01036835

Type: Neutral
Formula: C₁₆H₁₉N₃OS

SMILES:

S(CCCN1C=Nc2c([nH]c3c2cccc3)C1=O)CCC

InChI:

InChI=1/C16H19N3OS/c1-2-9-21-10-5-8-19-11-17-14-12-6-3-4-7-13(12)18-15(14)16(19)20/h3-4,6-7,11,18H,2,5,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2945 kcal/mol

Physical Properties
Molecular Weight: 301.414 g/mol	logS: -4.14719	SlogP: 3.8168	Reactive groups: 0

Topological Properties
Globularity: 0.0339526	Sterimol/B1: 2.86224	Sterimol/B2: 3.68725	Sterimol/B3: 4.19019
Sterimol/B4: 4.42156	Sterimol/L: 20.0925

Surface and Volume Properties
Accessible surface: 568.359	Positive charged surface: 374.699	Negative charged surface: 188.695	Volume: 295
Hydrophobic surface: 417.162	Hydrophilic surface: 151.197

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.