MMsINC Database Search


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MMsINC code: MMs00253218

Type: Neutral
Formula: C₁₆H₂₀N₄O₃S₂

SMILES:

s1c(nnc1SCC(=O)NC(C)(C)C)NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C16H20N4O3S2/c1-16(2,3)18-12(21)9-24-15-20-19-14(25-15)17-13(22)10-6-5-7-11(8-10)23-4/h5-8H,9H2,1-4H3,(H,18,21)(H,17,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8958 kcal/mol

Physical Properties
Molecular Weight: 380.493 g/mol	logS: -6.1208	SlogP: 2.8058	Reactive groups: 0

Topological Properties
Globularity: 0.0123241	Sterimol/B1: 2.37478	Sterimol/B2: 4.44578	Sterimol/B3: 4.62379
Sterimol/B4: 4.87445	Sterimol/L: 21.8859

Surface and Volume Properties
Accessible surface: 648.909	Positive charged surface: 379.855	Negative charged surface: 269.055	Volume: 345
Hydrophobic surface: 428.15	Hydrophilic surface: 220.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.