MMsINC Database Search


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MMsINC code: MMs00444438

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCC(CC2)C)cc1C(=O)Nc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0835 kcal/mol

Physical Properties
Molecular Weight: 365.478 g/mol	logS: -3.08633	SlogP: 2.816	Reactive groups: 0

Topological Properties
Globularity: 0.0525632	Sterimol/B1: 2.69779	Sterimol/B2: 3.09593	Sterimol/B3: 5.1417
Sterimol/B4: 6.34683	Sterimol/L: 18.6264

Surface and Volume Properties
Accessible surface: 594.119	Positive charged surface: 367.339	Negative charged surface: 226.78	Volume: 321.75
Hydrophobic surface: 462.202	Hydrophilic surface: 131.917

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.