MMsINC Database Search


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MMsINC code: MMs00087056

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H20N2O3S/c1-4-19(17-8-6-5-7-13(17)2)23(21,22)16-11-9-15(10-12-16)18-14(3)20/h5-12H,4H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5797 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.81943	SlogP: 3.16862	Reactive groups: 0

Topological Properties
Globularity: 0.114875	Sterimol/B1: 2.10995	Sterimol/B2: 2.32952	Sterimol/B3: 6.07984
Sterimol/B4: 7.58266	Sterimol/L: 15.6768

Surface and Volume Properties
Accessible surface: 551.003	Positive charged surface: 316.214	Negative charged surface: 234.789	Volume: 314.375
Hydrophobic surface: 435.449	Hydrophilic surface: 115.554

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.