MMsINC Database Search


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MMsINC code: MMs01668508

Type: Neutral
Formula: C₁₆H₂₀N₄O₃S₂

SMILES:

S(CC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1)c1ncccn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6161 kcal/mol

Physical Properties
Molecular Weight: 380.493 g/mol	logS: -4.47529	SlogP: 2.2379	Reactive groups: 0

Topological Properties
Globularity: 0.0455244	Sterimol/B1: 2.48825	Sterimol/B2: 2.62092	Sterimol/B3: 5.04534
Sterimol/B4: 7.60638	Sterimol/L: 19.5781

Surface and Volume Properties
Accessible surface: 628.608	Positive charged surface: 397.596	Negative charged surface: 231.012	Volume: 338.25
Hydrophobic surface: 423.051	Hydrophilic surface: 205.557

Pharmacophoric Properties
Hydrogen bond donors: 1	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.