MMsINC Database Search


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MMsINC code: MMs02687743

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(ccc1C)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0573 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.39745	SlogP: 3.25832	Reactive groups: 0

Topological Properties
Globularity: 0.123578	Sterimol/B1: 2.36743	Sterimol/B2: 3.76527	Sterimol/B3: 4.85659
Sterimol/B4: 7.06007	Sterimol/L: 16.2714

Surface and Volume Properties
Accessible surface: 550.357	Positive charged surface: 342.053	Negative charged surface: 208.305	Volume: 294.625
Hydrophobic surface: 413.739	Hydrophilic surface: 136.618

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.