MMsINC Database Search


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MMsINC code: MMs02137159

Type: Neutral
Formula: C₁₆H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NCC(O)c1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H18N2O4S/c1-12(19)18-14-7-9-15(10-8-14)23(21,22)17-11-16(20)13-5-3-2-4-6-13/h2-10,16-17,20H,11H2,1H3,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7621 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -2.99767	SlogP: 1.7524	Reactive groups: 0

Topological Properties
Globularity: 0.0667308	Sterimol/B1: 3.25181	Sterimol/B2: 3.47614	Sterimol/B3: 3.78603
Sterimol/B4: 7.60085	Sterimol/L: 16.7291

Surface and Volume Properties
Accessible surface: 578.237	Positive charged surface: 313.597	Negative charged surface: 264.639	Volume: 300.75
Hydrophobic surface: 409.477	Hydrophilic surface: 168.76

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.