MMsINC Database Search


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MMsINC code: MMs02683604

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC)c1ccc(cc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.672 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.76879	SlogP: 1.93632	Reactive groups: 0

Topological Properties
Globularity: 0.145969	Sterimol/B1: 2.2278	Sterimol/B2: 3.29339	Sterimol/B3: 4.55398
Sterimol/B4: 10.7938	Sterimol/L: 13.5102

Surface and Volume Properties
Accessible surface: 557.639	Positive charged surface: 347.041	Negative charged surface: 210.599	Volume: 298.125
Hydrophobic surface: 463.97	Hydrophilic surface: 93.669

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.