MMsINC Database Search


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MMsINC code: MMs03314088

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1ccc(cc1)CCCC

InChI:

InChI=1/C16H20N2O2S/c1-2-3-5-14-7-9-16(10-8-14)21(19,20)18-13-15-6-4-11-17-12-15/h4,6-12,18H,2-3,5,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0021 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.7522	SlogP: 3.16907	Reactive groups: 0

Topological Properties
Globularity: 0.0528282	Sterimol/B1: 3.1969	Sterimol/B2: 4.22299	Sterimol/B3: 4.31287
Sterimol/B4: 4.81399	Sterimol/L: 19.1099

Surface and Volume Properties
Accessible surface: 573.898	Positive charged surface: 364.978	Negative charged surface: 208.92	Volume: 296.5
Hydrophobic surface: 449.542	Hydrophilic surface: 124.356

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.