MMsINC Database Search


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MMsINC code: MMs01645365

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C15H18N2O2S/c1-3-12(2)13-6-8-15(9-7-13)20(18,19)17-14-5-4-10-16-11-14/h4-12,17H,3H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4835 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.80816	SlogP: 3.3959	Reactive groups: 0

Topological Properties
Globularity: 0.104254	Sterimol/B1: 2.8516	Sterimol/B2: 3.31231	Sterimol/B3: 4.16555
Sterimol/B4: 6.99042	Sterimol/L: 13.6446

Surface and Volume Properties
Accessible surface: 516.474	Positive charged surface: 329.846	Negative charged surface: 186.627	Volume: 274.25
Hydrophobic surface: 374.184	Hydrophilic surface: 142.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.