MMsINC Database Search


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MMsINC code: MMs01425995

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S₂

SMILES:

s1c2c(nc1SCC(=O)N(CC(=O)N1CCOCC1)C)cccc2

InChI:

InChI=1/C16H19N3O3S2/c1-18(10-14(20)19-6-8-22-9-7-19)15(21)11-23-16-17-12-4-2-3-5-13(12)24-16/h2-5H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4967 kcal/mol

Physical Properties
Molecular Weight: 365.478 g/mol	logS: -4.11777	SlogP: 1.7056	Reactive groups: 0

Topological Properties
Globularity: 0.039539	Sterimol/B1: 2.17137	Sterimol/B2: 3.48295	Sterimol/B3: 3.73708
Sterimol/B4: 6.51403	Sterimol/L: 19.4959

Surface and Volume Properties
Accessible surface: 613.613	Positive charged surface: 405.1	Negative charged surface: 208.513	Volume: 327
Hydrophobic surface: 473.125	Hydrophilic surface: 140.488

Pharmacophoric Properties
Hydrogen bond donors: 0	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.