MMsINC Database Search


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MMsINC code: MMs02682479

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1c(cccc1CC)CC)c1cccnc1

InChI:

InChI=1/C15H18N2O2S/c1-3-12-7-5-8-13(4-2)15(12)17-20(18,19)14-9-6-10-16-11-14/h5-11,17H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4017 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.13996	SlogP: 3.00714	Reactive groups: 0

Topological Properties
Globularity: 0.119471	Sterimol/B1: 3.11834	Sterimol/B2: 3.31133	Sterimol/B3: 3.80764
Sterimol/B4: 6.79996	Sterimol/L: 13.4799

Surface and Volume Properties
Accessible surface: 483.553	Positive charged surface: 303.558	Negative charged surface: 179.995	Volume: 273.125
Hydrophobic surface: 379.711	Hydrophilic surface: 103.842

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.