MMsINC Database Search


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MMsINC code: MMs00850339

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)C)c1cc2CCC(=O)Nc2cc1

InChI:

InChI=1/C17H16N2O4S/c1-11(20)12-3-2-4-14(9-12)19-24(22,23)15-6-7-16-13(10-15)5-8-17(21)18-16/h2-4,6-7,9-10,19H,5,8H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3912 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -3.62687	SlogP: 2.57467	Reactive groups: 0

Topological Properties
Globularity: 0.211312	Sterimol/B1: 2.47024	Sterimol/B2: 3.39318	Sterimol/B3: 5.35657
Sterimol/B4: 8.65383	Sterimol/L: 13.3206

Surface and Volume Properties
Accessible surface: 545.559	Positive charged surface: 300.769	Negative charged surface: 244.79	Volume: 302.875
Hydrophobic surface: 354.881	Hydrophilic surface: 190.678

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.