MMsINC Database Search


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MMsINC code: MMs02666413

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1c(C)c(cc(C)c1C)C

InChI:

InChI=1/C15H18N2O2S/c1-10-8-11(2)13(4)15(12(10)3)20(18,19)17-14-6-5-7-16-9-14/h5-9,17H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.357 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.05736	SlogP: 3.11608	Reactive groups: 0

Topological Properties
Globularity: 0.195432	Sterimol/B1: 2.50727	Sterimol/B2: 3.32969	Sterimol/B3: 5.48836
Sterimol/B4: 6.38276	Sterimol/L: 13.2883

Surface and Volume Properties
Accessible surface: 480.813	Positive charged surface: 287.883	Negative charged surface: 192.929	Volume: 267.5
Hydrophobic surface: 403.626	Hydrophilic surface: 77.187

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.