MMsINC Database Search


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MMsINC code: MMs01073657

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H18N2O3S/c1-13(20)18-16-6-8-17(9-7-16)23(21,22)19-11-10-14-4-2-3-5-15(14)12-19/h2-9H,10-12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3987 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.45966	SlogP: 2.65837	Reactive groups: 0

Topological Properties
Globularity: 0.0419092	Sterimol/B1: 2.54056	Sterimol/B2: 3.63845	Sterimol/B3: 4.90395
Sterimol/B4: 5.00371	Sterimol/L: 18.1264

Surface and Volume Properties
Accessible surface: 557.51	Positive charged surface: 322.144	Negative charged surface: 235.366	Volume: 301.625
Hydrophobic surface: 450.562	Hydrophilic surface: 106.948

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.