MMsINC Database Search


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MMsINC code: MMs02650718

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H18N2O3S/c1-12-5-3-4-6-14(12)11-17-22(20,21)16-9-7-15(8-10-16)18-13(2)19/h3-10,17H,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5047 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.67413	SlogP: 2.69832	Reactive groups: 0

Topological Properties
Globularity: 0.0723582	Sterimol/B1: 2.54492	Sterimol/B2: 3.85235	Sterimol/B3: 4.18839
Sterimol/B4: 7.14114	Sterimol/L: 17.4985

Surface and Volume Properties
Accessible surface: 555.316	Positive charged surface: 302.351	Negative charged surface: 252.964	Volume: 295.625
Hydrophobic surface: 422.967	Hydrophilic surface: 132.349

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.