MMsINC Database Search


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MMsINC code: MMs00831148

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC)c1cccc(C)c1C)c1ccccc1

InChI:

InChI=1/C17H20N2O3S/c1-13-8-7-11-16(14(13)2)19(12-17(20)18-3)23(21,22)15-9-5-4-6-10-15/h4-11H,12H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3592 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.92926	SlogP: 2.24474	Reactive groups: 0

Topological Properties
Globularity: 0.154172	Sterimol/B1: 2.50305	Sterimol/B2: 2.83177	Sterimol/B3: 5.58685
Sterimol/B4: 8.89148	Sterimol/L: 14.1756

Surface and Volume Properties
Accessible surface: 545.585	Positive charged surface: 343.757	Negative charged surface: 201.828	Volume: 312.5
Hydrophobic surface: 452.689	Hydrophilic surface: 92.896

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.