MMsINC Database Search


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MMsINC code: MMs00443965

Type: Neutral
Formula: C₁₆H₂₀N₄O₃S₂

SMILES:

s1c(C)c(S(=O)(=O)N2CCN(CC2)c2ncccc2)cc1C(=O)NC

InChI:

InChI=1/C16H20N4O3S2/c1-12-14(11-13(24-12)16(21)17-2)25(22,23)20-9-7-19(8-10-20)15-5-3-4-6-18-15/h3-6,11H,7-10H2,1-2H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.047 kcal/mol

Physical Properties
Molecular Weight: 380.493 g/mol	logS: -2.48834	SlogP: 1.32202	Reactive groups: 0

Topological Properties
Globularity: 0.0431129	Sterimol/B1: 2.3471	Sterimol/B2: 2.44284	Sterimol/B3: 4.98993
Sterimol/B4: 6.87549	Sterimol/L: 19.6565

Surface and Volume Properties
Accessible surface: 594.34	Positive charged surface: 386.327	Negative charged surface: 208.013	Volume: 334.125
Hydrophobic surface: 467.777	Hydrophilic surface: 126.563

Pharmacophoric Properties
Hydrogen bond donors: 1	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.