MMsINC Database Search


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MMsINC code: MMs00445165

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)NC(C)(C)C)cc1C(=O)Nc1ccccc1

InChI:

InChI=1/C15H18N2O3S2/c1-15(2,3)17-22(19,20)12-9-13(21-10-12)14(18)16-11-7-5-4-6-8-11/h4-10,17H,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4095 kcal/mol

Physical Properties
Molecular Weight: 338.452 g/mol	logS: -3.98115	SlogP: 3.0772	Reactive groups: 0

Topological Properties
Globularity: 0.0786808	Sterimol/B1: 3.4015	Sterimol/B2: 4.16127	Sterimol/B3: 4.21158
Sterimol/B4: 5.26197	Sterimol/L: 16.9855

Surface and Volume Properties
Accessible surface: 550.656	Positive charged surface: 282.273	Negative charged surface: 268.384	Volume: 300.75
Hydrophobic surface: 393.332	Hydrophilic surface: 157.324

Pharmacophoric Properties
Hydrogen bond donors: 2	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.