MMsINC Database Search


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MMsINC code: MMs02652417

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1cc(ccc1C)C(C)C

InChI:

InChI=1/C15H18N2O2S/c1-11(2)13-7-6-12(3)15(9-13)20(18,19)17-14-5-4-8-16-10-14/h4-11,17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7847 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.45341	SlogP: 3.31422	Reactive groups: 0

Topological Properties
Globularity: 0.213923	Sterimol/B1: 2.4652	Sterimol/B2: 3.04624	Sterimol/B3: 5.37176
Sterimol/B4: 8.4798	Sterimol/L: 12.1765

Surface and Volume Properties
Accessible surface: 492.497	Positive charged surface: 309.83	Negative charged surface: 182.668	Volume: 276.25
Hydrophobic surface: 364.245	Hydrophilic surface: 128.252

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.